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

C33H33N7O2 — CID 44622227

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

1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622227) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 44622227
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccccc2)n1C
• InChI: InChI=1S/C33H33N7O2/c1-23-30(32(42)40(39(23)4)22-25-9-6-5-7-10-25)31(41)34-18-8-11-24-14-17-29-27(19-24)20-35-33(37-29)36-28-15-12-26(13-16-28)21-38(2)3/h5-7,9-10,12-17,19-20H,18,21-22H2,1-4H3,(H,34,41)(H,35,36,37)
• InChIKey: HJAHUZSKAKFUNT-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.07
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-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622227) is 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccccc2)n1C.

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

The InChIKey is HJAHUZSKAKFUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-23-30(32(42)40(39(23)4)22-25-9-6-5-7-10-25)31(41)34-18-8-11-24-14-17-29-27(19-24)20-35-33(37-29)36-28-15-12-26(13-16-28)21-38(2)3/h5-7,9-10,12-17,19-20H,18,21-22H2,1-4H3,(H,34,41)(H,35,36,37).

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

1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).