4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide

C24H21ClFN5O3 — CID 89347895

IUPAC4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)OC
InChIInChI=1S/C24H21ClFN5O3/c1-33-21(34-2)13-28-24(32)14-5-8-20-17(10-14)23(29-16-6-7-19(26)18(25)11-16)31-22(30-20)15-4-3-9-27-12-15/h3-12,21H,13H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyNEJFXYLMWXJSEM-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.58
Rot. Bonds8

About 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide (PubChem CID 89347895) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
PubChem CID89347895
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)OC
InChIInChI=1S/C24H21ClFN5O3/c1-33-21(34-2)13-28-24(32)14-5-8-20-17(10-14)23(29-16-6-7-19(26)18(25)11-16)31-22(30-20)15-4-3-9-27-12-15/h3-12,21H,13H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyNEJFXYLMWXJSEM-UHFFFAOYSA-N
XLogP4.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazoline-6-carboxamide
CID 71180061
4-(3-chloro-4-fluoroanilino)-N-methyl-2-pyridin-3-ylquinazoline-7-carboxamide
CID 71180244
4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]but-3-enenitrile
CID 67298078
N-(3-chloro-4-fluorophenyl)-2-pyridin-3-yl-6-thiophen-2-ylquinazolin-4-amine
CID 71274188
N-(3-chloro-4-methylphenyl)-6-(2-methoxyethoxy)-2-pyridin-3-ylquinazolin-4-amine
CID 144501300
3-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-7-yl]propan-1-ol
CID 71181124
6-chloro-N-(3-methoxy-4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71274424
N-(4-chloro-3-methylphenyl)-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71274391
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-propylbenzamide
CID 71180520
7-chloro-N-(3,5-dichlorophenyl)-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71179804
3-chloro-N-[6-[(2E,4Z)-1-methoxyhexa-2,4-dien-3-yl]-2-pyridin-3-ylquinazolin-4-yl]benzamide
CID 144500793
N-(3,4-dichlorophenyl)-6-ethoxy-7-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71180453

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide (CID 89347895) is 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide is COC(CNC(=O)c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)OC.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
The InChIKey is NEJFXYLMWXJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-33-21(34-2)13-28-24(32)14-5-8-20-17(10-14)23(29-16-6-7-19(26)18(25)11-16)31-22(30-20)15-4-3-9-27-12-15/h3-12,21H,13H2,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-(2,2-dimethoxyethyl)-2-pyridin-3-ylquinazoline-6-carboxamide is sourced from PubChem (CID 89347895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).