3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide

C17H24N8O — CID 123215220

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1N
InChIInChI=1S/C17H24N8O/c1-9-6-7-10(8-12(9)19)21-16-14(15(20)26)24-25-17(23-16)22-13-5-3-2-4-11(13)18/h6-8,11,13H,2-5,18-19H2,1H3,(H2,20,26)(H2,21,22,23,25)/t11-,13+/m0/s1
InChIKeyJIODHGVKYXYFOX-WCQYABFASA-N
MW356.43 g/mol
LogP1.29
Rot. Bonds5

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 123215220) has the molecular formula C17H24N8O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
PubChem CID123215220
Molecular FormulaC17H24N8O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1N
InChIInChI=1S/C17H24N8O/c1-9-6-7-10(8-12(9)19)21-16-14(15(20)26)24-25-17(23-16)22-13-5-3-2-4-11(13)18/h6-8,11,13H,2-5,18-19H2,1H3,(H2,20,26)(H2,21,22,23,25)/t11-,13+/m0/s1
InChIKeyJIODHGVKYXYFOX-WCQYABFASA-N
XLogP1.29
TPSA157.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 118097531
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
CID 72705433
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyanoanilino)-1,2,4-triazine-6-carboxamide
CID 118097881
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 118097882
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484521
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705057
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indazol-5-ylamino)-1,2,4-triazine-6-carboxamide;formic acid
CID 161417573
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-phenyl-4-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
CID 89484627
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705802
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308778
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(pyrazolo[1,5-a]pyridin-3-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097546

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide (CID 123215220) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide is Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1N.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is JIODHGVKYXYFOX-WCQYABFASA-N. The full InChI is InChI=1S/C17H24N8O/c1-9-6-7-10(8-12(9)19)21-16-14(15(20)26)24-25-17(23-16)22-13-5-3-2-4-11(13)18/h6-8,11,13H,2-5,18-19H2,1H3,(H2,20,26)(H2,21,22,23,25)/t11-,13+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 123215220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).