9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine

C27H25ClFN9 — CID 164850533

IUPAC9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C27H25ClFN9/c28-23-4-1-3-22(36-23)27(31)9-2-10-37(14-27)21-12-32-20(17-5-7-19(29)8-6-17)11-18(21)13-38-16-35-24-25(30)33-15-34-26(24)38/h1,3-8,11-12,15-16H,2,9-10,13-14,31H2,(H2,30,33,34)
InChIKeyBUNQNXNFNAHDTA-UHFFFAOYSA-N
MW530.01 g/mol
LogP4.16
Rot. Bonds5

About 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine

9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850533) has the molecular formula C27H25ClFN9 and a molecular weight of 530.01 g/mol. Its IUPAC name is 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine
PubChem CID164850533
Molecular FormulaC27H25ClFN9
Molecular Weight530.01 g/mol
Exact Mass529.19
IUPAC Name9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1
InChIInChI=1S/C27H25ClFN9/c28-23-4-1-3-22(36-23)27(31)9-2-10-37(14-27)21-12-32-20(17-5-7-19(29)8-6-17)11-18(21)13-38-16-35-24-25(30)33-15-34-26(24)38/h1,3-8,11-12,15-16H,2,9-10,13-14,31H2,(H2,30,33,34)
InChIKeyBUNQNXNFNAHDTA-UHFFFAOYSA-N
XLogP4.16
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.01
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850533) is 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2cccc(Cl)n2)C1.
What is the InChIKey of 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
The InChIKey is BUNQNXNFNAHDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN9/c28-23-4-1-3-22(36-23)27(31)9-2-10-37(14-27)21-12-32-20(17-5-7-19(29)8-6-17)11-18(21)13-38-16-35-24-25(30)33-15-34-26(24)38/h1,3-8,11-12,15-16H,2,9-10,13-14,31H2,(H2,30,33,34).
What are the key properties of 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine?
9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 530.01 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(4-fluorophenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).