(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide

C25H25ClFN7O3 — CID 167153007

About (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide

(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide (PubChem CID 167153007) has the molecular formula C25H25ClFN7O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
• PubChem CID: 167153007
• Molecular Formula: C25H25ClFN7O3
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccc4F)nc(-c4cncc(Cl)c4)nc32)O1
• InChI: InChI=1S/C25H25ClFN7O3/c1-3-29-24(36)19-8-18(35)25(37-19)34-12-31-20-22(30-10-14-6-13(2)4-5-17(14)27)32-21(33-23(20)34)15-7-16(26)11-28-9-15/h4-7,9,11-12,18-19,25,35H,3,8,10H2,1-2H3,(H,29,36)(H,30,32,33)/t18-,19+,25-/m1/s1
• InChIKey: LTVBBMAKDQYVAF-HHJKRLRDSA-N
• XLogP: 3.39
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide (CID 167153007) is (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccc4F)nc(-c4cncc(Cl)c4)nc32)O1.

What is the InChIKey of (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?

The InChIKey is LTVBBMAKDQYVAF-HHJKRLRDSA-N. The full InChI is InChI=1S/C25H25ClFN7O3/c1-3-29-24(36)19-8-18(35)25(37-19)34-12-31-20-22(30-10-14-6-13(2)4-5-17(14)27)32-21(33-23(20)34)15-7-16(26)11-28-9-15/h4-7,9,11-12,18-19,25,35H,3,8,10H2,1-2H3,(H,29,36)(H,30,32,33)/t18-,19+,25-/m1/s1.

What are the key properties of (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?

(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide has a molecular weight of 525.97 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide is sourced from PubChem (CID 167153007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).