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

C14H21N9O — CID 72705057

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cn1
InChIInChI=1S/C14H21N9O/c1-23-7-8(6-17-23)18-13-11(12(16)24)21-22-14(20-13)19-10-5-3-2-4-9(10)15/h6-7,9-10H,2-5,15H2,1H3,(H2,16,24)(H2,18,19,20,22)/t9-,10+/m0/s1
InChIKeyZQZMYJFSYZGLJG-VHSXEESVSA-N
MW331.38 g/mol
LogP0.13
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 72705057) has the molecular formula C14H21N9O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID72705057
Molecular FormulaC14H21N9O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cn1
InChIInChI=1S/C14H21N9O/c1-23-7-8(6-17-23)18-13-11(12(16)24)21-22-14(20-13)19-10-5-3-2-4-9(10)15/h6-7,9-10H,2-5,15H2,1H3,(H2,16,24)(H2,18,19,20,22)/t9-,10+/m0/s1
InChIKeyZQZMYJFSYZGLJG-VHSXEESVSA-N
XLogP0.13
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(3,5-difluoroanilino)-1,2,4-triazine-6-carboxamide
CID 72705433
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 118097531
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308674
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
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-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705994
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-cyanoanilino)-1,2,4-triazine-6-carboxamide
CID 118097881
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 118097615
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(pyrazolo[1,5-a]pyridin-3-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097546
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-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 89484526

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 72705057) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide is Cn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cn1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is ZQZMYJFSYZGLJG-VHSXEESVSA-N. The full InChI is InChI=1S/C14H21N9O/c1-23-7-8(6-17-23)18-13-11(12(16)24)21-22-14(20-13)19-10-5-3-2-4-9(10)15/h6-7,9-10H,2-5,15H2,1H3,(H2,16,24)(H2,18,19,20,22)/t9-,10+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72705057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).