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

C39H39F2N5O3 — CID 58567496

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

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567496) has the molecular formula C39H39F2N5O3 and a molecular weight of 663.77 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]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-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• PubChem CID: 58567496
• Molecular Formula: C39H39F2N5O3
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.30
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)CCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C39H39F2N5O3/c1-26-38(39(49)46(45(26)4)25-29-14-18-32(40)33(41)22-29)36(48)11-6-5-9-27-15-19-34-31(21-27)24-42-37(43-34)23-28-12-16-30(17-13-28)35(47)10-7-8-20-44(2)3/h12-19,21-22,24H,6-8,10-11,20,23,25H2,1-4H3
• InChIKey: XEJWYGLFFUWUBD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 90.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]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-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567496) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]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-[[4-[5-(dimethylamino)pentanoyl]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-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)CCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

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

The InChIKey is XEJWYGLFFUWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N5O3/c1-26-38(39(49)46(45(26)4)25-29-14-18-32(40)33(41)22-29)36(48)11-6-5-9-27-15-19-34-31(21-27)24-42-37(43-34)23-28-12-16-30(17-13-28)35(47)10-7-8-20-44(2)3/h12-19,21-22,24H,6-8,10-11,20,23,25H2,1-4H3.

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

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 663.77 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 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-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).