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

C34H31ClF2N8O — CID 58155885

IUPACN-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(-c3nc4cnc(NCc5ccc(F)c(F)c5)nc4n3C[C@@H]3CCCNC3)c(Cl)c2)cc2ccccc21
InChIInChI=1S/C34H31ClF2N8O/c1-44-29-7-3-2-6-22(29)14-30(44)33(46)41-23-9-10-24(25(35)15-23)31-42-28-18-40-34(39-17-20-8-11-26(36)27(37)13-20)43-32(28)45(31)19-21-5-4-12-38-16-21/h2-3,6-11,13-15,18,21,38H,4-5,12,16-17,19H2,1H3,(H,41,46)(H,39,40,43)/t21-/m1/s1
InChIKeyKUWFNFLVBFKCKT-OAQYLSRUSA-N
MW641.13 g/mol
LogP6.78
Rot. Bonds8

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

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-2-carboxamide (PubChem CID 58155885) has the molecular formula C34H31ClF2N8O and a molecular weight of 641.13 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-methylindole-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-methylindole-2-carboxamide
PubChem CID58155885
Molecular FormulaC34H31ClF2N8O
Molecular Weight641.13 g/mol
Exact Mass640.23
IUPAC NameN-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(-c3nc4cnc(NCc5ccc(F)c(F)c5)nc4n3C[C@@H]3CCCNC3)c(Cl)c2)cc2ccccc21
InChIInChI=1S/C34H31ClF2N8O/c1-44-29-7-3-2-6-22(29)14-30(44)33(46)41-23-9-10-24(25(35)15-23)31-42-28-18-40-34(39-17-20-8-11-26(36)27(37)13-20)43-32(28)45(31)19-21-5-4-12-38-16-21/h2-3,6-11,13-15,18,21,38H,4-5,12,16-17,19H2,1H3,(H,41,46)(H,39,40,43)/t21-/m1/s1
InChIKeyKUWFNFLVBFKCKT-OAQYLSRUSA-N
XLogP6.78
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 56.78
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-methylindole-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-methylindole-2-carboxamide (CID 58155885) is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-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-methylindole-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-methylindole-2-carboxamide is Cn1c(C(=O)Nc2ccc(-c3nc4cnc(NCc5ccc(F)c(F)c5)nc4n3C[C@@H]3CCCNC3)c(Cl)c2)cc2ccccc21.
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-methylindole-2-carboxamide?
The InChIKey is KUWFNFLVBFKCKT-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H31ClF2N8O/c1-44-29-7-3-2-6-22(29)14-30(44)33(46)41-23-9-10-24(25(35)15-23)31-42-28-18-40-34(39-17-20-8-11-26(36)27(37)13-20)43-32(28)45(31)19-21-5-4-12-38-16-21/h2-3,6-11,13-15,18,21,38H,4-5,12,16-17,19H2,1H3,(H,41,46)(H,39,40,43)/t21-/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-methylindole-2-carboxamide?
N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-2-carboxamide has a molecular weight of 641.13 g/mol, XLogP of 6.78, 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-methylindole-2-carboxamide is sourced from PubChem (CID 58155885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).