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

C17H19FN8O — CID 118097882

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESN#Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1F
InChIInChI=1S/C17H19FN8O/c18-11-7-10(6-5-9(11)8-19)22-16-14(15(21)27)25-26-17(24-16)23-13-4-2-1-3-12(13)20/h5-7,12-13H,1-4,20H2,(H2,21,27)(H2,22,23,24,26)/t12-,13+/m0/s1
InChIKeyCMQIMQMMVHHQED-QWHCGFSZSA-N
MW370.39 g/mol
LogP1.41
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 118097882) has the molecular formula C17H19FN8O and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide
PubChem CID118097882
Molecular FormulaC17H19FN8O
Molecular Weight370.39 g/mol
Exact Mass370.17
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide
SMILESN#Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1F
InChIInChI=1S/C17H19FN8O/c18-11-7-10(6-5-9(11)8-19)22-16-14(15(21)27)25-26-17(24-16)23-13-4-2-1-3-12(13)20/h5-7,12-13H,1-4,20H2,(H2,21,27)(H2,22,23,24,26)/t12-,13+/m0/s1
InChIKeyCMQIMQMMVHHQED-QWHCGFSZSA-N
XLogP1.41
TPSA155.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide (CID 118097882) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide is N#Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc1F.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is CMQIMQMMVHHQED-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19FN8O/c18-11-7-10(6-5-9(11)8-19)22-16-14(15(21)27)25-26-17(24-16)23-13-4-2-1-3-12(13)20/h5-7,12-13H,1-4,20H2,(H2,21,27)(H2,22,23,24,26)/t12-,13+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 370.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyano-3-fluoroanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).