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

C16H20FN7O — CID 118097531

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)cc1
InChIInChI=1S/C16H20FN7O/c17-9-5-7-10(8-6-9)20-15-13(14(19)25)23-24-16(22-15)21-12-4-2-1-3-11(12)18/h5-8,11-12H,1-4,18H2,(H2,19,25)(H2,20,21,22,24)/t11-,12+/m0/s1
InChIKeyREURUSXMYWMZJD-NWDGAFQWSA-N
MW345.38 g/mol
LogP1.53
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 118097531) has the molecular formula C16H20FN7O and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
PubChem CID118097531
Molecular FormulaC16H20FN7O
Molecular Weight345.38 g/mol
Exact Mass345.17
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)cc1
InChIInChI=1S/C16H20FN7O/c17-9-5-7-10(8-6-9)20-15-13(14(19)25)23-24-16(22-15)21-12-4-2-1-3-11(12)18/h5-8,11-12H,1-4,18H2,(H2,19,25)(H2,20,21,22,24)/t11-,12+/m0/s1
InChIKeyREURUSXMYWMZJD-NWDGAFQWSA-N
XLogP1.53
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 123215220
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
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-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705057
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
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-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308778

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide (CID 118097531) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)cc1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is REURUSXMYWMZJD-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20FN7O/c17-9-5-7-10(8-6-9)20-15-13(14(19)25)23-24-16(22-15)21-12-4-2-1-3-11(12)18/h5-8,11-12H,1-4,18H2,(H2,19,25)(H2,20,21,22,24)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.53, 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-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).