N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide

C22H17ClFN5O3 — CID 139238081

IUPACN-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3ccncc3C(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H17ClFN5O3/c1-31-19-8-13-18(9-20(19)32-2)26-11-27-21(13)29-17-5-6-25-10-14(17)22(30)28-12-3-4-16(24)15(23)7-12/h3-11H,1-2H3,(H,28,30)(H,25,26,27,29)
InChIKeySEQVWVPPHLFWGZ-UHFFFAOYSA-N
MW453.86 g/mol
LogP4.83
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 139238081) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide
PubChem CID139238081
Molecular FormulaC22H17ClFN5O3
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide
SMILESCOc1cc2ncnc(Nc3ccncc3C(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H17ClFN5O3/c1-31-19-8-13-18(9-20(19)32-2)26-11-27-21(13)29-17-5-6-25-10-14(17)22(30)28-12-3-4-16(24)15(23)7-12/h3-11H,1-2H3,(H,28,30)(H,25,26,27,29)
InChIKeySEQVWVPPHLFWGZ-UHFFFAOYSA-N
XLogP4.83
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Gefitinib
CID 123631
Dacomitinib
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N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
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Sapitinib
CID 11488320
Poziotinib
CID 25127713
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
Zorifertinib
CID 78209992
4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-ol
CID 10471217
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 5329009
4-(4-Chloro-2-Fluoro-Anilino)-6,7-Dimethoxy-N-Methyl-Quinoline-3-Carboxamide
CID 118704900
N-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1475052
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide (CID 139238081) is N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide is COc1cc2ncnc(Nc3ccncc3C(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is SEQVWVPPHLFWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c1-31-19-8-13-18(9-20(19)32-2)26-11-27-21(13)29-17-5-6-25-10-14(17)22(30)28-12-3-4-16(24)15(23)7-12/h3-11H,1-2H3,(H,28,30)(H,25,26,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 453.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 139238081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).