(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane

C₂₁H₂₁N₅O₂S — CID 159853137

About (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane

(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane (PubChem CID 159853137) has the molecular formula C₂₁H₂₁N₅O₂S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
• PubChem CID: 159853137
• Molecular Formula: C₂₁H₂₁N₅O₂S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
• SMILES: Cc1nc(N)c2nc(-c3cccc(C#C[C@@]4(O)CCN(C)C4=O)c3)ccc2n1.S
• InChI: InChI=1S/C21H19N5O2.H2S/c1-13-23-17-7-6-16(25-18(17)19(22)24-13)15-5-3-4-14(12-15)8-9-21(28)10-11-26(2)20(21)27;/h3-7,12,28H,10-11H2,1-2H3,(H2,22,23,24);1H2/t21-;/m1./s1
• InChIKey: NQERMAWECZBECR-ZMBIFBSDSA-N
• XLogP: 1.64
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?

The IUPAC name of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane (CID 159853137) is (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane.

What is the SMILES notation for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?

The canonical SMILES for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane is Cc1nc(N)c2nc(-c3cccc(C#C[C@@]4(O)CCN(C)C4=O)c3)ccc2n1.S.

What is the InChIKey of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?

The InChIKey is NQERMAWECZBECR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H19N5O2.H2S/c1-13-23-17-7-6-16(25-18(17)19(22)24-13)15-5-3-4-14(12-15)8-9-21(28)10-11-26(2)20(21)27;/h3-7,12,28H,10-11H2,1-2H3,(H2,22,23,24);1H2/t21-;/m1./s1.

What are the key properties of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?

(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane has a molecular weight of 407.50 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane is sourced from PubChem (CID 159853137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159853137 — identifiers, structure, computed properties (public domain)

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