2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

C38H37F3N6O2 — CID 58567535

About 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567535) has the molecular formula C38H37F3N6O2 and a molecular weight of 666.75 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• PubChem CID: 58567535
• Molecular Formula: C38H37F3N6O2
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.29
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(NC5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C38H37F3N6O2/c1-24-37(38(49)47(46(24)3)23-27-8-11-30(39)31(40)20-27)35(48)7-5-4-6-25-9-12-33-28(18-25)22-42-36(44-33)21-26-10-13-34(32(41)19-26)43-29-14-16-45(2)17-15-29/h8-13,18-20,22,29,43H,5,7,14-17,21,23H2,1-3H3
• InChIKey: VTJNPTAAMUEUGG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
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 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567535) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(NC5CCN(C)CC5)c(F)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The InChIKey is VTJNPTAAMUEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N6O2/c1-24-37(38(49)47(46(24)3)23-27-8-11-30(39)31(40)20-27)35(48)7-5-4-6-25-9-12-33-28(18-25)22-42-36(44-33)21-26-10-13-34(32(41)19-26)43-29-14-16-45(2)17-15-29/h8-13,18-20,22,29,43H,5,7,14-17,21,23H2,1-3H3.

What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 666.75 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).