4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C36H33F2N5O4 — CID 58567463

About 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58567463) has the molecular formula C36H33F2N5O4 and a molecular weight of 637.69 g/mol. Its IUPAC name is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
• PubChem CID: 58567463
• Molecular Formula: C36H33F2N5O4
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.25
• IUPAC Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)N(C)CCO)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C36H33F2N5O4/c1-23-34(36(47)43(42(23)3)22-26-10-14-29(37)30(38)19-26)32(45)7-5-4-6-24-11-15-31-28(18-24)21-39-33(40-31)20-25-8-12-27(13-9-25)35(46)41(2)16-17-44/h8-15,18-19,21,44H,5,7,16-17,20,22H2,1-3H3
• InChIKey: QEYMVFVOMPBHGA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	4.43
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 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58567463) is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

What is the SMILES notation for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The canonical SMILES for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)N(C)CCO)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The InChIKey is QEYMVFVOMPBHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O4/c1-23-34(36(47)43(42(23)3)22-26-10-14-29(37)30(38)19-26)32(45)7-5-4-6-24-11-15-31-28(18-24)21-39-33(40-31)20-25-8-12-27(13-9-25)35(46)41(2)16-17-44/h8-15,18-19,21,44H,5,7,16-17,20,22H2,1-3H3.

What are the key properties of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 637.69 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58567463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).