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TAE684 (NVP-TAE684)

CAT: 0957-S1108-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S1108-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
761439-42-3
Target
ALK
Applications
Protein Tyrosine Kinase
Smiles
CC (C) S (=O) (=O) C1=CC=CC=C1NC2=NC (=NC=C2Cl) NC3=C (C=C (C=C3) N4CCC (CC4) N5CCN (CC5) C) OC
Molecular Formula
C30H40ClN7O3S
Additionnal Information
TAE684 (NVP-TAE684) is a potent and selective ALK inhibitor which blocked the growth of ALCL-derived and ALK-dependent cell lines with IC50 values between 2 and 10 nM, 100-fold more sensitive for ALK than InsR. TAE684 (NVP-TAE684) induces cell cycle arrest and apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine

5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is a member of piperidines.

CAS Number761439-42-3
PubChem CID16038120
IUPAC Name5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Molecular FormulaC30H40ClN7O3S
Molecular Weight614.2
XLogP5.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity940
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
InChI
InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChIKey
QQWUGDVOUVUTOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine
CAS: 761439-42-3
CID: 16038120
Formula: C30H40ClN7O3S
MW: 614.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.2
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass613.2601870
Monoisotopic Mass613.2601870
Topological Polar Surface Area111 Ų
Heavy Atom Count42
Formal Charge0
Complexity940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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