3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid

C26H26ClN7O3 — CID 59448245

IUPAC3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(CNC(=O)C2CCC(Nc3nc(NC)nc(-c4cccc(C(=O)O)c4)n3)CC2)c(Cl)c1
InChIInChI=1S/C26H26ClN7O3/c1-28-20-11-8-18(21(27)13-20)14-30-23(35)15-6-9-19(10-7-15)31-26-33-22(32-25(29-2)34-26)16-4-3-5-17(12-16)24(36)37/h3-5,8,11-13,15,19H,6-7,9-10,14H2,2H3,(H,30,35)(H,36,37)(H2,29,31,32,33,34)
InChIKeyYVHONHFIWLDAQD-UHFFFAOYSA-N
MW519.99 g/mol
LogP4.77
Rot. Bonds8

About 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid

3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid (PubChem CID 59448245) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
PubChem CID59448245
Molecular FormulaC26H26ClN7O3
Molecular Weight519.99 g/mol
Exact Mass519.18
IUPAC Name3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(CNC(=O)C2CCC(Nc3nc(NC)nc(-c4cccc(C(=O)O)c4)n3)CC2)c(Cl)c1
InChIInChI=1S/C26H26ClN7O3/c1-28-20-11-8-18(21(27)13-20)14-30-23(35)15-6-9-19(10-7-15)31-26-33-22(32-25(29-2)34-26)16-4-3-5-17(12-16)24(36)37/h3-5,8,11-13,15,19H,6-7,9-10,14H2,2H3,(H,30,35)(H,36,37)(H2,29,31,32,33,34)
InChIKeyYVHONHFIWLDAQD-UHFFFAOYSA-N
XLogP4.77
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid
CID 25262226
(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 143790570
N-[(2-hydroxyphenyl)methyl]-4-[[4-(methylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69289849
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
CID 143790559
4-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242543
N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493744
N-[(2-chlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68959773
N-[(4-chlorophenyl)methyl]-1-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 59447712
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 67330135
1-[4-(3-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447724
N-[(2,5-dichlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68885134

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid (CID 59448245) is 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid is [C-]#[N+]c1ccc(CNC(=O)C2CCC(Nc3nc(NC)nc(-c4cccc(C(=O)O)c4)n3)CC2)c(Cl)c1.
What is the InChIKey of 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The InChIKey is YVHONHFIWLDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-28-20-11-8-18(21(27)13-20)14-30-23(35)15-6-9-19(10-7-15)31-26-33-22(32-25(29-2)34-26)16-4-3-5-17(12-16)24(36)37/h3-5,8,11-13,15,19H,6-7,9-10,14H2,2H3,(H,30,35)(H,36,37)(H2,29,31,32,33,34).
What are the key properties of 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid has a molecular weight of 519.99 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid is sourced from PubChem (CID 59448245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).