(3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one

C21H19N5O2 — CID 155729044

About (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one

(3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one (PubChem CID 155729044) has the molecular formula C21H19N5O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one
• PubChem CID: 155729044
• Molecular Formula: C21H19N5O2
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.16
• IUPAC Name: (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one
• SMILES: [H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(C#C[C@]4(O)C[C@@H](C)N(C)C4=O)c3)nc12
• InChI: InChI=1S/C21H19N5O2/c1-13-11-21(28,20(27)26(13)2)9-8-14-4-3-5-15(10-14)16-6-7-17-18(25-16)19(22)24-12-23-17/h3-7,10,12-13,28H,11H2,1-2H3,(H2,22,23,24)/t13-,21+/m1/s1/i12D
• InChIKey: DRSHHHLTFNAOGN-KIKSHYFBSA-N
• XLogP: 1.44
• TPSA: 105.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one?

The IUPAC name of (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one (CID 155729044) is (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one.

What is the SMILES notation for (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one?

The canonical SMILES for (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one is [H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(C#C[C@]4(O)C[C@@H](C)N(C)C4=O)c3)nc12.

What is the InChIKey of (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one?

The InChIKey is DRSHHHLTFNAOGN-KIKSHYFBSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-11-21(28,20(27)26(13)2)9-8-14-4-3-5-15(10-14)16-6-7-17-18(25-16)19(22)24-12-23-17/h3-7,10,12-13,28H,11H2,1-2H3,(H2,22,23,24)/t13-,21+/m1/s1/i12D.

What are the key properties of (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one?

(3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one has a molecular weight of 374.42 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-[2-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 155729044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).