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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-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
SMILESCOc1cc(-c2cc(C(=O)NCCN(C)C)ccc2Cl)cc2c1c(=O)n(-c1cncc(C)c1)c(=O)n2Cc1ccc(F)c(C#N)c1
InChIInChI=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)
InChIKeyQSSZNOVYYJUKDL-UHFFFAOYSA-N
MW641.10 g/mol
LogP4.54
Rot. Bonds9

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 Name4-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 CID172538038
Molecular FormulaC34H30ClFN6O4
Molecular Weight641.10 g/mol
Exact Mass640.20
IUPAC Name4-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
SMILESCOc1cc(-c2cc(C(=O)NCCN(C)C)ccc2Cl)cc2c1c(=O)n(-c1cncc(C)c1)c(=O)n2Cc1ccc(F)c(C#N)c1
InChIInChI=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)
InChIKeyQSSZNOVYYJUKDL-UHFFFAOYSA-N
XLogP4.54
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.10
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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