1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C33H30F3N7O2 — CID 44622376

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622376) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 44622376
• Molecular Formula: C33H30F3N7O2
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2F)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C33H30F3N7O2/c1-20-29(32(45)43(42(20)4)19-22-9-13-26(34)27(35)16-22)31(44)37-15-5-6-23-10-14-28-25(30(23)36)17-38-33(40-28)39-24-11-7-21(8-12-24)18-41(2)3/h7-14,16-17H,15,18-19H2,1-4H3,(H,37,44)(H,38,39,40)
• InChIKey: WMLYPCWGSQNBBJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	4.49
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]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622376) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2F)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

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

The InChIKey is WMLYPCWGSQNBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-20-29(32(45)43(42(20)4)19-22-9-13-26(34)27(35)16-22)31(44)37-15-5-6-23-10-14-28-25(30(23)36)17-38-33(40-28)39-24-11-7-21(8-12-24)18-41(2)3/h7-14,16-17H,15,18-19H2,1-4H3,(H,37,44)(H,38,39,40).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 613.64 g/mol, XLogP of 4.49, 8 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]-N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-fluoroquinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).