(3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C₂₁H₁₉N₅O₂ — CID 155340291

About (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340291) has the molecular formula C₂₁H₁₉N₅O₂ and a molecular weight of 373.42 g/mol. Its IUPAC name is (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 155340291
• Molecular Formula: C₂₁H₁₉N₅O₂
• Molecular Weight: 373.42 g/mol
• Exact Mass: 373.15
• IUPAC Name: (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: Cc1c(C#C[C@]2(O)CCN(C)C2=O)cccc1-c1ncc2ccnc(N)c2n1
• InChI: InChI=1S/C21H19N5O2/c1-13-14(6-8-21(28)9-11-26(2)20(21)27)4-3-5-16(13)19-24-12-15-7-10-23-18(22)17(15)25-19/h3-5,7,10,12,28H,9,11H2,1-2H3,(H2,22,23)/t21-/m0/s1
• InChIKey: PZAAMHTUVJACMX-NRFANRHFSA-N
• XLogP: 1.53
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.42
LogP ≤ 5	1.53
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 (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340291) is (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1c(C#C[C@]2(O)CCN(C)C2=O)cccc1-c1ncc2ccnc(N)c2n1.

What is the InChIKey of (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is PZAAMHTUVJACMX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-14(6-8-21(28)9-11-26(2)20(21)27)4-3-5-16(13)19-24-12-15-7-10-23-18(22)17(15)25-19/h3-5,7,10,12,28H,9,11H2,1-2H3,(H2,22,23)/t21-/m0/s1.

What are the key properties of (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

(3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 373.42 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155340291 — identifiers, structure, computed properties (public domain)

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