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

C37H36ClF2N9O3 — CID 176591610

IUPAC9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine
SMILESCOc1c(F)cc(-c2ncc(N3CCC[C@](N)(c4cccc(Cl)n4)C3)c(Cn3cnc4c(NCOCc5ccccc5)ncnc43)c2OC)cc1F
InChIInChI=1S/C37H36ClF2N9O3/c1-50-33-25(17-49-21-45-32-35(43-20-44-36(32)49)46-22-52-18-23-8-4-3-5-9-23)28(16-42-31(33)24-14-26(39)34(51-2)27(40)15-24)48-13-7-12-37(41,19-48)29-10-6-11-30(38)47-29/h3-6,8-11,14-16,20-21H,7,12-13,17-19,22,41H2,1-2H3,(H,43,44,46)/t37-/m1/s1
InChIKeyPWCQSMJAWHNQLU-DIPNUNPCSA-N
MW728.20 g/mol
LogP6.32
Rot. Bonds12

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

9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine (PubChem CID 176591610) has the molecular formula C37H36ClF2N9O3 and a molecular weight of 728.20 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine.

Molecular Properties

Compound Name9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine
PubChem CID176591610
Molecular FormulaC37H36ClF2N9O3
Molecular Weight728.20 g/mol
Exact Mass727.26
IUPAC Name9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine
SMILESCOc1c(F)cc(-c2ncc(N3CCC[C@](N)(c4cccc(Cl)n4)C3)c(Cn3cnc4c(NCOCc5ccccc5)ncnc43)c2OC)cc1F
InChIInChI=1S/C37H36ClF2N9O3/c1-50-33-25(17-49-21-45-32-35(43-20-44-36(32)49)46-22-52-18-23-8-4-3-5-9-23)28(16-42-31(33)24-14-26(39)34(51-2)27(40)15-24)48-13-7-12-37(41,19-48)29-10-6-11-30(38)47-29/h3-6,8-11,14-16,20-21H,7,12-13,17-19,22,41H2,1-2H3,(H,43,44,46)/t37-/m1/s1
InChIKeyPWCQSMJAWHNQLU-DIPNUNPCSA-N
XLogP6.32
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.20
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine with MolForge

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Related Compounds

2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 46884664
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 135156137
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156443
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
CID 146450391
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146450437
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146469213
US11420968, Example F42
CID 156069920
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
CID 163199982
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
CID 155514667

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine?
The IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine (CID 176591610) is 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine.
What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine?
The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine is COc1c(F)cc(-c2ncc(N3CCC[C@](N)(c4cccc(Cl)n4)C3)c(Cn3cnc4c(NCOCc5ccccc5)ncnc43)c2OC)cc1F.
What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine?
The InChIKey is PWCQSMJAWHNQLU-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H36ClF2N9O3/c1-50-33-25(17-49-21-45-32-35(43-20-44-36(32)49)46-22-52-18-23-8-4-3-5-9-23)28(16-42-31(33)24-14-26(39)34(51-2)27(40)15-24)48-13-7-12-37(41,19-48)29-10-6-11-30(38)47-29/h3-6,8-11,14-16,20-21H,7,12-13,17-19,22,41H2,1-2H3,(H,43,44,46)/t37-/m1/s1.
What are the key properties of 9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine?
9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine has a molecular weight of 728.20 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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-(3,5-difluoro-4-methoxyphenyl)-3-methoxy-4-pyridinyl]methyl]-N-(phenylmethoxymethyl)purin-6-amine is sourced from PubChem (CID 176591610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).