2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C40H41ClF2N6O3 — CID 58567492

About 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58567492) has the molecular formula C40H41ClF2N6O3 and a molecular weight of 727.26 g/mol. Its IUPAC name is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58567492
• Molecular Formula: C40H41ClF2N6O3
• Molecular Weight: 727.26 g/mol
• Exact Mass: 726.29
• IUPAC Name: 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: Cc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)N(C)C5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C40H41ClF2N6O3/c1-25-38(40(52)49(48(25)4)24-28-10-13-33(42)34(43)21-28)36(50)8-6-5-7-26-11-14-35-29(19-26)23-44-37(45-35)22-27-9-12-31(32(41)20-27)39(51)47(3)30-15-17-46(2)18-16-30/h5,7,9-14,19-21,23,30H,6,8,15-18,22,24H2,1-4H3/b7-5+
• InChIKey: SOGFCINPWKVWBH-FNORWQNLSA-N
• XLogP: 6.85
• TPSA: 93.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.26
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58567492) is 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)N(C)C5CCN(C)CC5)c(Cl)c4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is SOGFCINPWKVWBH-FNORWQNLSA-N. The full InChI is InChI=1S/C40H41ClF2N6O3/c1-25-38(40(52)49(48(25)4)24-28-10-13-33(42)34(43)21-28)36(50)8-6-5-7-26-11-14-35-29(19-26)23-44-37(45-35)22-27-9-12-31(32(41)20-27)39(51)47(3)30-15-17-46(2)18-16-30/h5,7,9-14,19-21,23,30H,6,8,15-18,22,24H2,1-4H3/b7-5+.

What are the key properties of 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 727.26 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58567492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).