2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

C22H19ClN6O — CID 25025706

IUPAC2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccccc2n1
InChIInChI=1S/C22H19ClN6O/c1-24-22-28-18-7-3-2-5-16(18)20(29-22)26-13-14-8-10-15(11-9-14)27-21(30)17-6-4-12-25-19(17)23/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29)
InChIKeyCTMSGNYEINNMPK-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.58
Rot. Bonds6

About 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 25025706) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID25025706
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccccc2n1
InChIInChI=1S/C22H19ClN6O/c1-24-22-28-18-7-3-2-5-16(18)20(29-22)26-13-14-8-10-15(11-9-14)27-21(30)17-6-4-12-25-19(17)23/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29)
InChIKeyCTMSGNYEINNMPK-UHFFFAOYSA-N
XLogP4.58
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(4-chlorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80750131
4-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25025710
6-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818494
N-(4-chlorophenyl)-2-(methylamino)pyridine-3-carboxamide
CID 62167597
N-(2-chloro-3-pyridinyl)-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 3320057
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
N-[4-[[(2-oxo-1H-pyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzamide
CID 123657138
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
2-[(2-chloropyridine-3-carbonyl)amino]pyridine-3-carboxylic acid
CID 114036719
2-chloro-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 4063614
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 25025706) is 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is CNc1nc(NCc2ccc(NC(=O)c3cccnc3Cl)cc2)c2ccccc2n1.
What is the InChIKey of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is CTMSGNYEINNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-24-22-28-18-7-3-2-5-16(18)20(29-22)26-13-14-8-10-15(11-9-14)27-21(30)17-6-4-12-25-19(17)23/h2-12H,13H2,1H3,(H,27,30)(H2,24,26,28,29).
What are the key properties of 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 418.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 25025706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).