5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

C26H29ClN8O3 — CID 139997986

IUPAC5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC3(N)CCCCC3)n3nc(-c4cccc(Cl)c4)nc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C26H29ClN8O3/c1-37-18-12-17(13-19(14-18)38-2)30-23-20(21(28)36)24-31-22(15-7-6-8-16(27)11-15)34-35(24)25(32-23)33-26(29)9-4-3-5-10-26/h6-8,11-14,30H,3-5,9-10,29H2,1-2H3,(H2,28,36)(H,32,33)
InChIKeyCGSMHPSZMODBKW-UHFFFAOYSA-N
MW537.02 g/mol
LogP4.34
Rot. Bonds8

About 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (PubChem CID 139997986) has the molecular formula C26H29ClN8O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
PubChem CID139997986
Molecular FormulaC26H29ClN8O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Name5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC3(N)CCCCC3)n3nc(-c4cccc(Cl)c4)nc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C26H29ClN8O3/c1-37-18-12-17(13-19(14-18)38-2)30-23-20(21(28)36)24-31-22(15-7-6-8-16(27)11-15)34-35(24)25(32-23)33-26(29)9-4-3-5-10-26/h6-8,11-14,30H,3-5,9-10,29H2,1-2H3,(H2,28,36)(H,32,33)
InChIKeyCGSMHPSZMODBKW-UHFFFAOYSA-N
XLogP4.34
TPSA154.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 139997961
5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 139997980
5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 44565681
7-[(2-amino-2-methylpropyl)amino]-2-(3,5-dimethoxyanilino)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 16743447
5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 139997974
5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 139997962
5-(2-aminoethylamino)-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 25138153
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565527
2-(3-chlorophenyl)-9-(3-methoxyphenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 20854879
2-(3-chlorophenyl)-5-N-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062081
2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
CID 144845369

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (CID 139997986) is 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(NC3(N)CCCCC3)n3nc(-c4cccc(Cl)c4)nc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The InChIKey is CGSMHPSZMODBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O3/c1-37-18-12-17(13-19(14-18)38-2)30-23-20(21(28)36)24-31-22(15-7-6-8-16(27)11-15)34-35(24)25(32-23)33-26(29)9-4-3-5-10-26/h6-8,11-14,30H,3-5,9-10,29H2,1-2H3,(H2,28,36)(H,32,33).
What are the key properties of 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclohexyl)amino]-2-(3-chlorophenyl)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 139997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).