2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide

C25H22N6O — CID 166709785

IUPAC2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C#N)cc3)C(C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C25H22N6O/c1-16-12-21-13-20(8-9-22(21)30-23(16)27)25(32)31(17(2)24-28-10-3-11-29-24)15-19-6-4-18(14-26)5-7-19/h3-13,17H,15H2,1-2H3,(H2,27,30)
InChIKeyJMFNCYUDXFAXPV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.19
Rot. Bonds5

About 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide

2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide (PubChem CID 166709785) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
PubChem CID166709785
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C#N)cc3)C(C)c3ncccn3)ccc2nc1N
InChIInChI=1S/C25H22N6O/c1-16-12-21-13-20(8-9-22(21)30-23(16)27)25(32)31(17(2)24-28-10-3-11-29-24)15-19-6-4-18(14-26)5-7-19/h3-13,17H,15H2,1-2H3,(H2,27,30)
InChIKeyJMFNCYUDXFAXPV-UHFFFAOYSA-N
XLogP4.19
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830648
2-amino-N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830805
2-amino-N-[(6-cyano-2-methyl-3-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830417
2-amino-3-methyl-N-(1-pyrimidin-2-ylethyl)-N-(quinolin-3-ylmethyl)quinoline-6-carboxamide
CID 166709907
2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830834
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 156830557
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[1-(2-fluorophenyl)ethyl]-3-methylquinoline-6-carboxamide
CID 166709843
4-amino-N-[[4-(oxetan-3-yl)phenyl]methyl]-N-[(1S)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 169102343
2-amino-3-methyl-N-[[5-(oxan-4-yl)-2-pyridinyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830132
2-amino-3-methyl-N-[(5-morpholin-4-yl-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830676
2-amino-N-[(6-cyanopyridazin-3-yl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 156830928

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide (CID 166709785) is 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C#N)cc3)C(C)c3ncccn3)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide?
The InChIKey is JMFNCYUDXFAXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-16-12-21-13-20(8-9-22(21)30-23(16)27)25(32)31(17(2)24-28-10-3-11-29-24)15-19-6-4-18(14-26)5-7-19/h3-13,17H,15H2,1-2H3,(H2,27,30).
What are the key properties of 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide?
2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide is sourced from PubChem (CID 166709785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).