6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C30H34N6O3 — CID 158216016

About 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158216016) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158216016
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCOC#Cc1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(Cc2cnoc2C(C)C)c1=O
• InChI: InChI=1S/C30H34N6O3/c1-5-38-13-11-23-15-24-16-31-30(33-26-8-6-21(7-9-26)14-22-10-12-35(4)18-22)34-28(24)36(29(23)37)19-25-17-32-39-27(25)20(2)3/h6-9,15-17,20,22H,5,10,12,14,18-19H2,1-4H3,(H,31,33,34)
• InChIKey: DMHODYJTIJVFFG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158216016) is 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CCOC#Cc1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(Cc2cnoc2C(C)C)c1=O.

What is the InChIKey of 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is DMHODYJTIJVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-5-38-13-11-23-15-24-16-31-30(33-26-8-6-21(7-9-26)14-22-10-12-35(4)18-22)34-28(24)36(29(23)37)19-25-17-32-39-27(25)20(2)3/h6-9,15-17,20,22H,5,10,12,14,18-19H2,1-4H3,(H,31,33,34).

What are the key properties of 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 526.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyethynyl)-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-[(5-propan-2-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158216016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).