1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

C29H28F2N6O3 — CID 57461096

About 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (PubChem CID 57461096) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
• PubChem CID: 57461096
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NCC#Cc2ccc3nc(NC4CCOCC4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C29H28F2N6O3/c1-18-26(28(39)37(36(18)2)17-20-5-7-23(30)24(31)15-20)27(38)32-11-3-4-19-6-8-25-21(14-19)16-33-29(35-25)34-22-9-12-40-13-10-22/h5-8,14-16,22H,9-13,17H2,1-2H3,(H,32,38)(H,33,34,35)
• InChIKey: YZKBMMQAEZVXHT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide (CID 57461096) is 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(NC4CCOCC4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?

The InChIKey is YZKBMMQAEZVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-18-26(28(39)37(36(18)2)17-20-5-7-23(30)24(31)15-20)27(38)32-11-3-4-19-6-8-25-21(14-19)16-33-29(35-25)34-22-9-12-40-13-10-22/h5-8,14-16,22H,9-13,17H2,1-2H3,(H,32,38)(H,33,34,35).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide?

1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-N-[3-[2-(oxan-4-ylamino)quinazolin-6-yl]prop-2-ynyl]-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 57461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).