N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C20H24ClN7O — CID 67493744

IUPACN-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3Cl)C2)n1
InChIInChI=1S/C20H24ClN7O/c1-12-25-19(23-2)28-20(26-12)27-16-5-3-4-14(9-16)18(29)24-11-15-7-6-13(10-22)8-17(15)21/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyNFFLXLXAFLJIBM-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.03
Rot. Bonds6

About N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 67493744) has the molecular formula C20H24ClN7O and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID67493744
Molecular FormulaC20H24ClN7O
Molecular Weight413.91 g/mol
Exact Mass413.17
IUPAC NameN-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3Cl)C2)n1
InChIInChI=1S/C20H24ClN7O/c1-12-25-19(23-2)28-20(26-12)27-16-5-3-4-14(9-16)18(29)24-11-15-7-6-13(10-22)8-17(15)21/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,24,29)(H2,23,25,26,27,28)
InChIKeyNFFLXLXAFLJIBM-UHFFFAOYSA-N
XLogP3.03
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493454
(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 143790570
cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 25263005
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
N-[(2-chloro-4-cyanophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 171622010
3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
CID 59448245
cis-(1R,3S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 133268532
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
CID 170578256
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 143790561
2,3-dihydrofuro[2,3-b]pyridin-3-yl N-[(2-chloro-4-cyanophenyl)methyl]carbamate
CID 118588868

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 67493744) is N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3Cl)C2)n1.
What is the InChIKey of N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is NFFLXLXAFLJIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O/c1-12-25-19(23-2)28-20(26-12)27-16-5-3-4-14(9-16)18(29)24-11-15-7-6-13(10-22)8-17(15)21/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,24,29)(H2,23,25,26,27,28).
What are the key properties of N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 67493744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).