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AZ7550

CAT: 0127-BUP01438-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01438-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421373-99-0
Purity
=95%
Smiles
CN1C=C(C=2C1=CC=CC2)C3=NC(NC4=C(OC)C=C(N(CCNC)C)C(NC(C=C)=O)=C4)=NC=C3

Chemical Information

N-[4-Methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]-2-[methyl[2-(methylamino)ethyl]amino]phenyl]-2-propenamide
CAS Number1421373-99-0
PubChem CID71496459
IUPAC NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
Molecular FormulaC27H31N7O2
Molecular Weight485.6
XLogP3.3
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity724
SMILES
CNCCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)OC
InChI
InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32)
InChIKey
ZROCWKZRGJYPTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-Methoxy-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]-2-[methyl[2-(methylamino)ethyl]amino]phenyl]-2-propenamide
CAS: 1421373-99-0
CID: 71496459
Formula: C27H31N7O2
MW: 485.6
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight485.6
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass485.25392326
Monoisotopic Mass485.25392326
Topological Polar Surface Area96.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity724
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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