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

C16H19F2N7O — CID 72705433

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N7O/c17-8-5-9(18)7-10(6-8)21-15-13(14(20)26)24-25-16(23-15)22-12-4-2-1-3-11(12)19/h5-7,11-12H,1-4,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1
InChIKeyCWMZXHYLOWBPQH-NWDGAFQWSA-N
MW363.37 g/mol
LogP1.67
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 72705433) has the molecular formula C16H19F2N7O and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
PubChem CID72705433
Molecular FormulaC16H19F2N7O
Molecular Weight363.37 g/mol
Exact Mass363.16
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N7O/c17-8-5-9(18)7-10(6-8)21-15-13(14(20)26)24-25-16(23-15)22-12-4-2-1-3-11(12)19/h5-7,11-12H,1-4,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1
InChIKeyCWMZXHYLOWBPQH-NWDGAFQWSA-N
XLogP1.67
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-{[(1r,2s)-2-Aminocyclohexyl]amino}-5-{[3-(2h-1,2,3-Triazol-2-Yl)phenyl]amino}-1,2,4-Triazine-6-Carboxamide
CID 72703033
6-((1R,2S)-2-amino-cyclohexylamino)-4-(6-methyl-pyridin-2-ylamino)-pyridazine-3-carboxylic acid amide
CID 71626755
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(5-fluoro-6-methyl-2-pyridinyl)amino]pyridazine-3-carboxamide
CID 71626895
as-Triazine-6-carboxamide, 3-anilino-N-methyl-5-(methylamino)-
CID 3067016
8-(4-Fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67306473
3-[2-[2-(Diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67306824
8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide
CID 67307157
3-[3-[2-(Diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307174
3-[2-[2-(Dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307200
3-[[2-(Diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307291
8-(4-Fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307479
8-(4-Fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307628

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide (CID 72705433) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is CWMZXHYLOWBPQH-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19F2N7O/c17-8-5-9(18)7-10(6-8)21-15-13(14(20)26)24-25-16(23-15)22-12-4-2-1-3-11(12)19/h5-7,11-12H,1-4,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72705433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).