3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H21N5O3 — CID 155341309

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

3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155341309) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 155341309
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: COCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1
• InChI: InChI=1S/C22H21N5O3/c1-27-11-10-22(29,21(27)28)9-8-14-4-3-5-15(12-14)16-6-7-17-19(25-16)20(23)26-18(24-17)13-30-2/h3-7,12,29H,10-11,13H2,1-2H3,(H2,23,24,26)
• InChIKey: IXMNVJNAELGFHO-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	1.37
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-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155341309) is 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

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

The canonical SMILES for 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is COCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1.

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

The InChIKey is IXMNVJNAELGFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-11-10-22(29,21(27)28)9-8-14-4-3-5-15(12-14)16-6-7-17-19(25-16)20(23)26-18(24-17)13-30-2/h3-7,12,29H,10-11,13H2,1-2H3,(H2,23,24,26).

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

3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 403.44 g/mol, XLogP of 1.37, 3 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-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155341309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).