9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine

C27H27ClF2N10O — CID 170601133

About 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine

9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine (PubChem CID 170601133) has the molecular formula C27H27ClF2N10O and a molecular weight of 581.03 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine
• PubChem CID: 170601133
• Molecular Formula: C27H27ClF2N10O
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.20
• IUPAC Name: 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine
• SMILES: COc1cc(F)c(-c2nc(N3CCC[C@](N)(c4cccc(Cl)n4)C3)c(Cn3cnc4c(N)ncnc43)n2C)cc1F
• InChI: InChI=1S/C27H27ClF2N10O/c1-38-18(11-40-14-35-22-23(31)33-13-34-26(22)40)25(37-24(38)15-9-17(30)19(41-2)10-16(15)29)39-8-4-7-27(32,12-39)20-5-3-6-21(28)36-20/h3,5-6,9-10,13-14H,4,7-8,11-12,32H2,1-2H3,(H2,31,33,34)/t27-/m1/s1
• InChIKey: FSWSOVPVQBFALL-HHHXNRCGSA-N
• XLogP: 3.65
• TPSA: 138.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine?

The IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine (CID 170601133) is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine.

What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine?

The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine is COc1cc(F)c(-c2nc(N3CCC[C@](N)(c4cccc(Cl)n4)C3)c(Cn3cnc4c(N)ncnc43)n2C)cc1F.

What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine?

The InChIKey is FSWSOVPVQBFALL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27ClF2N10O/c1-38-18(11-40-14-35-22-23(31)33-13-34-26(22)40)25(37-24(38)15-9-17(30)19(41-2)10-16(15)29)39-8-4-7-27(32,12-39)20-5-3-6-21(28)36-20/h3,5-6,9-10,13-14H,4,7-8,11-12,32H2,1-2H3,(H2,31,33,34)/t27-/m1/s1.

What are the key properties of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine?

9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine has a molecular weight of 581.03 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-3-methylimidazol-4-yl]methyl]purin-6-amine is sourced from PubChem (CID 170601133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).