4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide

C34H30ClFN6O4 — CID 172538038

About 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide

4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 172538038) has the molecular formula C34H30ClFN6O4 and a molecular weight of 641.10 g/mol. Its IUPAC name is 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 172538038
• Molecular Formula: C34H30ClFN6O4
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.20
• IUPAC Name: 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: COc1cc(-c2cc(C(=O)NCCN(C)C)ccc2Cl)cc2c1c(=O)n(-c1cncc(C)c1)c(=O)n2Cc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C34H30ClFN6O4/c1-20-11-25(18-38-17-20)42-33(44)31-29(41(34(42)45)19-21-5-8-28(36)24(12-21)16-37)14-23(15-30(31)46-4)26-13-22(6-7-27(26)35)32(43)39-9-10-40(2)3/h5-8,11-15,17-18H,9-10,19H2,1-4H3,(H,39,43)
• InChIKey: QSSZNOVYYJUKDL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 172538038) is 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide is COc1cc(-c2cc(C(=O)NCCN(C)C)ccc2Cl)cc2c1c(=O)n(-c1cncc(C)c1)c(=O)n2Cc1ccc(F)c(C#N)c1.

What is the InChIKey of 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is QSSZNOVYYJUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN6O4/c1-20-11-25(18-38-17-20)42-33(44)31-29(41(34(42)45)19-21-5-8-28(36)24(12-21)16-37)14-23(15-30(31)46-4)26-13-22(6-7-27(26)35)32(43)39-9-10-40(2)3/h5-8,11-15,17-18H,9-10,19H2,1-4H3,(H,39,43).

What are the key properties of 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide?

4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 641.10 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[1-[(3-cyano-4-fluorophenyl)methyl]-5-methoxy-3-(5-methyl-3-pyridinyl)-2,4-dioxoquinazolin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 172538038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).