4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one

C32H32N6O3 — CID 58567788

About 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one

4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one (PubChem CID 58567788) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one
• PubChem CID: 58567788
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cnco2)n1C
• InChI: InChI=1S/C32H32N6O3/c1-22-31(32(40)38(37(22)4)20-27-18-33-21-41-27)29(39)8-6-5-7-23-13-14-28-26(15-23)17-34-30(35-28)16-24-9-11-25(12-10-24)19-36(2)3/h9-15,17-18,21H,6,8,16,19-20H2,1-4H3
• InChIKey: PECPZAWJRAPECE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 99.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
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 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one?

The IUPAC name of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one (CID 58567788) is 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one.

What is the SMILES notation for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one?

The canonical SMILES for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cnco2)n1C.

What is the InChIKey of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one?

The InChIKey is PECPZAWJRAPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-22-31(32(40)38(37(22)4)20-27-18-33-21-41-27)29(39)8-6-5-7-23-13-14-28-26(15-23)17-34-30(35-28)16-24-9-11-25(12-10-24)19-36(2)3/h9-15,17-18,21H,6,8,16,19-20H2,1-4H3.

What are the key properties of 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one?

4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one has a molecular weight of 548.65 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 58567788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).