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

C29H30F2N6O3 — CID 67476338

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

N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide (PubChem CID 67476338) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 67476338
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide
• SMILES: CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3c(C)n(CCO)n(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C29H30F2N6O3/c1-4-35(5-2)27-22-15-20(9-11-25(22)33-18-34-27)7-6-12-32-28(39)26-19(3)36(13-14-38)37(29(26)40)17-21-8-10-23(30)24(31)16-21/h8-11,15-16,18,38H,4-5,12-14,17H2,1-3H3,(H,32,39)
• InChIKey: QPCWEUSSXCSHHD-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.85
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 N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide (CID 67476338) is N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide.

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

The canonical SMILES for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide is CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3c(C)n(CCO)n(Cc4ccc(F)c(F)c4)c3=O)cc12.

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

The InChIKey is QPCWEUSSXCSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-4-35(5-2)27-22-15-20(9-11-25(22)33-18-34-27)7-6-12-32-28(39)26-19(3)36(13-14-38)37(29(26)40)17-21-8-10-23(30)24(31)16-21/h8-11,15-16,18,38H,4-5,12-14,17H2,1-3H3,(H,32,39).

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

N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(diethylamino)quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3-methyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 67476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).