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

C22H21N5O3 — CID 155340512

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

3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340512) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 155340512
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: COc1ccc(C#CC2(O)CCN(C)C2=O)cc1-c1ccc2nc(C)nc(N)c2n1
• InChI: InChI=1S/C22H21N5O3/c1-13-24-17-6-5-16(26-19(17)20(23)25-13)15-12-14(4-7-18(15)30-3)8-9-22(29)10-11-27(2)21(22)28/h4-7,12,29H,10-11H2,1-3H3,(H2,23,24,25)
• InChIKey: FWIHFMQDNQFVKA-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340512) is 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

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

The canonical SMILES for 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is COc1ccc(C#CC2(O)CCN(C)C2=O)cc1-c1ccc2nc(C)nc(N)c2n1.

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

The InChIKey is FWIHFMQDNQFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-24-17-6-5-16(26-19(17)20(23)25-13)15-12-14(4-7-18(15)30-3)8-9-22(29)10-11-27(2)21(22)28/h4-7,12,29H,10-11H2,1-3H3,(H2,23,24,25).

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

3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 403.44 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).