N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide

C33H28ClF2N7OS — CID 58155844

IUPACN-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C33H28ClF2N7OS/c34-24-14-22(40-32(44)29-13-21-5-1-2-6-28(21)45-29)8-9-23(24)30-41-27-17-39-33(38-16-19-7-10-25(35)26(36)12-19)42-31(27)43(30)18-20-4-3-11-37-15-20/h1-2,5-10,12-14,17,20,37H,3-4,11,15-16,18H2,(H,40,44)(H,38,39,42)/t20-/m1/s1
InChIKeyCMCFVVJWIOJFBL-HXUWFJFHSA-N
MW644.15 g/mol
LogP7.50
Rot. Bonds8

About N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58155844) has the molecular formula C33H28ClF2N7OS and a molecular weight of 644.15 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID58155844
Molecular FormulaC33H28ClF2N7OS
Molecular Weight644.15 g/mol
Exact Mass643.17
IUPAC NameN-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C33H28ClF2N7OS/c34-24-14-22(40-32(44)29-13-21-5-1-2-6-28(21)45-29)8-9-23(24)30-41-27-17-39-33(38-16-19-7-10-25(35)26(36)12-19)42-31(27)43(30)18-20-4-3-11-37-15-20/h1-2,5-10,12-14,17,20,37H,3-4,11,15-16,18H2,(H,40,44)(H,38,39,42)/t20-/m1/s1
InChIKeyCMCFVVJWIOJFBL-HXUWFJFHSA-N
XLogP7.50
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.15
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58155844) is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CMCFVVJWIOJFBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H28ClF2N7OS/c34-24-14-22(40-32(44)29-13-21-5-1-2-6-28(21)45-29)8-9-23(24)30-41-27-17-39-33(38-16-19-7-10-25(35)26(36)12-19)42-31(27)43(30)18-20-4-3-11-37-15-20/h1-2,5-10,12-14,17,20,37H,3-4,11,15-16,18H2,(H,40,44)(H,38,39,42)/t20-/m1/s1.
What are the key properties of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 644.15 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).