6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

C23H19Cl2N5O — CID 87720545

IUPAC6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc2c(NCCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(Cl)nc12
InChIInChI=1S/C23H19Cl2N5O/c1-14-3-2-4-18-20(14)29-23(25)30-21(18)26-12-11-15-5-8-17(9-6-15)28-22(31)16-7-10-19(24)27-13-16/h2-10,13H,11-12H2,1H3,(H,28,31)(H,26,29,30)
InChIKeyFRBKJVMLMHYJNO-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.55
Rot. Bonds6

About 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 87720545) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID87720545
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc2c(NCCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(Cl)nc12
InChIInChI=1S/C23H19Cl2N5O/c1-14-3-2-4-18-20(14)29-23(25)30-21(18)26-12-11-15-5-8-17(9-6-15)28-22(31)16-7-10-19(24)27-13-16/h2-10,13H,11-12H2,1H3,(H,28,31)(H,26,29,30)
InChIKeyFRBKJVMLMHYJNO-UHFFFAOYSA-N
XLogP5.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[4-[[[6,8-dimethyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 87629883
N-[4-[1-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 87630675
3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393
N-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109159015
6-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818494
6-chloro-N-(4-chloro-3-methylphenyl)pyridine-3-carboxamide
CID 91312921
6-chloro-N-(2-methylphenyl)pyridine-3-carboxamide
CID 2599141
6-chloro-N-(2-chloropyrimidin-5-yl)pyridine-3-carboxamide
CID 10125350
N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
CID 44819220
N-[4-(2-hydroxyethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 51985113
N-(4-butan-2-ylphenyl)-6-chloropyridine-3-carboxamide
CID 4555488
N-(4-acetylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259588

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (CID 87720545) is 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is Cc1cccc2c(NCCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(Cl)nc12.
What is the InChIKey of 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is FRBKJVMLMHYJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c1-14-3-2-4-18-20(14)29-23(25)30-21(18)26-12-11-15-5-8-17(9-6-15)28-22(31)16-7-10-19(24)27-13-16/h2-10,13H,11-12H2,1H3,(H,28,31)(H,26,29,30).
What are the key properties of 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 452.35 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[2-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87720545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).