2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide

C18H16ClN7O — CID 67124412

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25)
InChIKeyBXKHWAGBOSPSGK-UHFFFAOYSA-N
MW381.83 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide (PubChem CID 67124412) has the molecular formula C18H16ClN7O and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
PubChem CID67124412
Molecular FormulaC18H16ClN7O
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25)
InChIKeyBXKHWAGBOSPSGK-UHFFFAOYSA-N
XLogP2.15
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide
CID 67124362
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide
CID 67124466
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide
CID 67124290
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
CID 67124206
4-amino-6-[2-[8-chloro-4-(3-fluorophenyl)quinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511387
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methylamino]pyrimidine-5-carbonitrile;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanamine
CID 157060285
3-[[5-cyano-6-(propylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11522952
4-amino-6-[2-(8-chloro-6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67512024
4-amino-6-[2-[6-fluoro-4-(3-fluorophenyl)cinnolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 67511069
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 158751655
4-amino-6-[2-(7-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118627754
4-amino-6-[2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67464456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide (CID 67124412) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide is CNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
The InChIKey is BXKHWAGBOSPSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide has a molecular weight of 381.83 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 67124412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).