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PAK4-IN-1

CAT: 0607-BA4354-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4354-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2396529-58-9
Molecular Formula
C26H30ClN7O5
Molecular Weight
556.01
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(Isobutyryloxy)methyl (R)-4-(6-chloro-4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)quinazoline-2-carbonyl)-2-methylpiperazine-1-carboxylate
CAS Number2396529-58-9
PubChem CID153529971
IUPAC Name2-methylpropanoyloxymethyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
Molecular FormulaC26H30ClN7O5
Molecular Weight556.0
XLogP4.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity908
SMILES
C[C@@H]1CN(CCN1C(=O)OCOC(=O)C(C)C)C(=O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NC4=NNC(=C4)C5CC5
InChI
InChI=1S/C26H30ClN7O5/c1-14(2)25(36)38-13-39-26(37)34-9-8-33(12-15(34)3)24(35)23-28-19-7-6-17(27)10-18(19)22(30-23)29-21-11-20(31-32-21)16-4-5-16/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3,(H2,28,29,30,31,32)/t15-/m1/s1
InChIKey
BLTRTVBDRKHOKM-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of (Isobutyryloxy)methyl (R)-4-(6-chloro-4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)quinazoline-2-carbonyl)-2-methylpiperazine-1-carboxylate
CAS: 2396529-58-9
CID: 153529971
Formula: C26H30ClN7O5
MW: 556.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.0
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass555.1996948
Monoisotopic Mass555.1996948
Topological Polar Surface Area143 Ų
Heavy Atom Count39
Formal Charge0
Complexity908
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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