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

C22H21ClFN9O3 — CID 170317305

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

N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide (PubChem CID 170317305) has the molecular formula C22H21ClFN9O3 and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide
• PubChem CID: 170317305
• Molecular Formula: C22H21ClFN9O3
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide
• SMILES: CN1[C@H](NC=O)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(NCc3cc(Cl)ccn3)nc(-c3cncc(F)c3)nc21
• InChI: InChI=1S/C22H21ClFN9O3/c1-32-21(29-10-34)16(35)17(36)22(32)33-9-28-15-19(27-8-14-5-12(23)2-3-26-14)30-18(31-20(15)33)11-4-13(24)7-25-6-11/h2-7,9-10,16-17,21-22,35-36H,8H2,1H3,(H,29,34)(H,27,30,31)/t16-,17+,21-,22-/m0/s1
• InChIKey: MBYSJAOFDOACIQ-YVCBRDFCSA-N
• XLogP: 0.93
• TPSA: 154.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide?

The IUPAC name of N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide (CID 170317305) is N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide.

What is the SMILES notation for N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide?

The canonical SMILES for N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide is CN1[C@H](NC=O)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(NCc3cc(Cl)ccn3)nc(-c3cncc(F)c3)nc21.

What is the InChIKey of N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide?

The InChIKey is MBYSJAOFDOACIQ-YVCBRDFCSA-N. The full InChI is InChI=1S/C22H21ClFN9O3/c1-32-21(29-10-34)16(35)17(36)22(32)33-9-28-15-19(27-8-14-5-12(23)2-3-26-14)30-18(31-20(15)33)11-4-13(24)7-25-6-11/h2-7,9-10,16-17,21-22,35-36H,8H2,1H3,(H,29,34)(H,27,30,31)/t16-,17+,21-,22-/m0/s1.

What are the key properties of N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide?

N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide has a molecular weight of 513.92 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,5S)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-1-methylpyrrolidin-2-yl]formamide is sourced from PubChem (CID 170317305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).