[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate

C36H30Cl2F3N9O2 — CID 176591428

IUPAC[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate
SMILESN[C@]1(c2cccc(Cl)n2)CCCN(c2cnc(-c3cc(F)c(F)cc3F)cc2Cn2cnc3c(NCOC(=O)Cc4ccccc4Cl)ncnc32)C1
InChIInChI=1S/C36H30Cl2F3N9O2/c37-24-6-2-1-5-21(24)12-32(51)52-20-47-34-33-35(45-18-44-34)50(19-46-33)16-22-11-28(23-13-26(40)27(41)14-25(23)39)43-15-29(22)49-10-4-9-36(42,17-49)30-7-3-8-31(38)48-30/h1-3,5-8,11,13-15,18-19H,4,9-10,12,16-17,20,42H2,(H,44,45,47)/t36-/m1/s1
InChIKeySABXBIOHMHQCRP-PSXMRANNSA-N
MW748.60 g/mol
LogP6.67
Rot. Bonds10

About [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate

[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate (PubChem CID 176591428) has the molecular formula C36H30Cl2F3N9O2 and a molecular weight of 748.60 g/mol. Its IUPAC name is [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate
PubChem CID176591428
Molecular FormulaC36H30Cl2F3N9O2
Molecular Weight748.60 g/mol
Exact Mass747.19
IUPAC Name[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate
SMILESN[C@]1(c2cccc(Cl)n2)CCCN(c2cnc(-c3cc(F)c(F)cc3F)cc2Cn2cnc3c(NCOC(=O)Cc4ccccc4Cl)ncnc32)C1
InChIInChI=1S/C36H30Cl2F3N9O2/c37-24-6-2-1-5-21(24)12-32(51)52-20-47-34-33-35(45-18-44-34)50(19-46-33)16-22-11-28(23-13-26(40)27(41)14-25(23)39)43-15-29(22)49-10-4-9-36(42,17-49)30-7-3-8-31(38)48-30/h1-3,5-8,11,13-15,18-19H,4,9-10,12,16-17,20,42H2,(H,44,45,47)/t36-/m1/s1
InChIKeySABXBIOHMHQCRP-PSXMRANNSA-N
XLogP6.67
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.60
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate with MolForge

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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]benzamide
CID 135156203
US11420970, Example 200
CID 156073193
US11420970, Example 73
CID 156073245
US11420970, Example 67
CID 156073264
US11420970, Example 302
CID 156073298
US11420970, Example 237
CID 156073470
US11420970, Example 238
CID 156073473
(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
methyl (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoate
CID 58155576
Methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 123488488
Methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate
CID 123515646
ethyl (2S,3S)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520430

Frequently Asked Questions

What is the IUPAC name of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate?
The IUPAC name of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate (CID 176591428) is [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate?
The canonical SMILES for [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate is N[C@]1(c2cccc(Cl)n2)CCCN(c2cnc(-c3cc(F)c(F)cc3F)cc2Cn2cnc3c(NCOC(=O)Cc4ccccc4Cl)ncnc32)C1.
What is the InChIKey of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate?
The InChIKey is SABXBIOHMHQCRP-PSXMRANNSA-N. The full InChI is InChI=1S/C36H30Cl2F3N9O2/c37-24-6-2-1-5-21(24)12-32(51)52-20-47-34-33-35(45-18-44-34)50(19-46-33)16-22-11-28(23-13-26(40)27(41)14-25(23)39)43-15-29(22)49-10-4-9-36(42,17-49)30-7-3-8-31(38)48-30/h1-3,5-8,11,13-15,18-19H,4,9-10,12,16-17,20,42H2,(H,44,45,47)/t36-/m1/s1.
What are the key properties of [[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate?
[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate has a molecular weight of 748.60 g/mol, XLogP of 6.67, 10 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-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 176591428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).