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

C22H27N11O — CID 90308674

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308674) has the molecular formula C22H27N11O and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 90308674
• Molecular Formula: C22H27N11O
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.24
• IUPAC Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: Cn1cc(-c2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)c3cn(C)nc3c2)cn1
• InChI: InChI=1S/C22H27N11O/c1-32-10-13(9-25-32)12-7-17(14-11-33(2)31-18(14)8-12)26-21-19(20(24)34)29-30-22(28-21)27-16-6-4-3-5-15(16)23/h7-11,15-16H,3-6,23H2,1-2H3,(H2,24,34)(H2,26,27,28,30)/t15-,16+/m0/s1
• InChIKey: RNRUZXMLRDYAIB-JKSUJKDBSA-N
• XLogP: 1.68
• TPSA: 167.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 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) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is Cn1cc(-c2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)c3cn(C)nc3c2)cn1.

What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is RNRUZXMLRDYAIB-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27N11O/c1-32-10-13(9-25-32)12-7-17(14-11-33(2)31-18(14)8-12)26-21-19(20(24)34)29-30-22(28-21)27-16-6-4-3-5-15(16)23/h7-11,15-16H,3-6,23H2,1-2H3,(H2,24,34)(H2,26,27,28,30)/t15-,16+/m0/s1.

What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).