(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide

C23H22ClFN8O3 — CID 167153358

IUPAC(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H22ClFN8O3/c1-26-23(36)15-6-16(19(35)18(15)34)33-10-30-17-21(29-9-14-5-12(24)2-3-28-14)31-20(32-22(17)33)11-4-13(25)8-27-7-11/h2-5,7-8,10,15-16,18-19,34-35H,6,9H2,1H3,(H,26,36)(H,29,31,32)/t15-,16+,18+,19-/m0/s1
InChIKeyHHYCDCBOJQKDSQ-ISARSNTHSA-N
MW512.93 g/mol
LogP1.72
Rot. Bonds6

About (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide

(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide (PubChem CID 167153358) has the molecular formula C23H22ClFN8O3 and a molecular weight of 512.93 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide
PubChem CID167153358
Molecular FormulaC23H22ClFN8O3
Molecular Weight512.93 g/mol
Exact Mass512.15
IUPAC Name(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H22ClFN8O3/c1-26-23(36)15-6-16(19(35)18(15)34)33-10-30-17-21(29-9-14-5-12(24)2-3-28-14)31-20(32-22(17)33)11-4-13(25)8-27-7-11/h2-5,7-8,10,15-16,18-19,34-35H,6,9H2,1H3,(H,26,36)(H,29,31,32)/t15-,16+,18+,19-/m0/s1
InChIKeyHHYCDCBOJQKDSQ-ISARSNTHSA-N
XLogP1.72
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide (CID 167153358) is (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is HHYCDCBOJQKDSQ-ISARSNTHSA-N. The full InChI is InChI=1S/C23H22ClFN8O3/c1-26-23(36)15-6-16(19(35)18(15)34)33-10-30-17-21(29-9-14-5-12(24)2-3-28-14)31-20(32-22(17)33)11-4-13(25)8-27-7-11/h2-5,7-8,10,15-16,18-19,34-35H,6,9H2,1H3,(H,26,36)(H,29,31,32)/t15-,16+,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide?
(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 512.93 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 167153358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).