(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid

C33H31ClF2N8O3 — CID 58155554

IUPAC(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccn1)C(=O)O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C33H31ClF2N8O3/c34-24-13-21(31(45)42-27(32(46)47)14-22-5-1-2-11-38-22)7-8-23(24)29-41-28-17-40-33(39-16-19-6-9-25(35)26(36)12-19)43-30(28)44(29)18-20-4-3-10-37-15-20/h1-2,5-9,11-13,17,20,27,37H,3-4,10,14-16,18H2,(H,42,45)(H,46,47)(H,39,40,43)/t20-,27-/m1/s1
InChIKeyYNHGMBUZCRJFGZ-NFQMXDRXSA-N
MW661.11 g/mol
LogP4.86
Rot. Bonds11

About (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid

(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 58155554) has the molecular formula C33H31ClF2N8O3 and a molecular weight of 661.11 g/mol. Its IUPAC name is (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid
PubChem CID58155554
Molecular FormulaC33H31ClF2N8O3
Molecular Weight661.11 g/mol
Exact Mass660.22
IUPAC Name(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccn1)C(=O)O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C33H31ClF2N8O3/c34-24-13-21(31(45)42-27(32(46)47)14-22-5-1-2-11-38-22)7-8-23(24)29-41-28-17-40-33(39-16-19-6-9-25(35)26(36)12-19)43-30(28)44(29)18-20-4-3-10-37-15-20/h1-2,5-9,11-13,17,20,27,37H,3-4,10,14-16,18H2,(H,42,45)(H,46,47)(H,39,40,43)/t20-,27-/m1/s1
InChIKeyYNHGMBUZCRJFGZ-NFQMXDRXSA-N
XLogP4.86
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.11
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid (CID 58155554) is (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid is O=C(N[C@H](Cc1ccccn1)C(=O)O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.
What is the InChIKey of (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is YNHGMBUZCRJFGZ-NFQMXDRXSA-N. The full InChI is InChI=1S/C33H31ClF2N8O3/c34-24-13-21(31(45)42-27(32(46)47)14-22-5-1-2-11-38-22)7-8-23(24)29-41-28-17-40-33(39-16-19-6-9-25(35)26(36)12-19)43-30(28)44(29)18-20-4-3-10-37-15-20/h1-2,5-9,11-13,17,20,27,37H,3-4,10,14-16,18H2,(H,42,45)(H,46,47)(H,39,40,43)/t20-,27-/m1/s1.
What are the key properties of (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid?
(2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 661.11 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 58155554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).