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

C21H25N11O — CID 89484526

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484526) has the molecular formula C21H25N11O and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 89484526
• Molecular Formula: C21H25N11O
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.22
• IUPAC Name: 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
• SMILES: Cn1ccc(-n2ncc3c(Nc4nc(N[C@@H]5CCCC[C@@H]5N)nnc4C(N)=O)cccc32)n1
• InChI: InChI=1S/C21H25N11O/c1-31-10-9-17(30-31)32-16-8-4-7-14(12(16)11-24-32)25-20-18(19(23)33)28-29-21(27-20)26-15-6-3-2-5-13(15)22/h4,7-11,13,15H,2-3,5-6,22H2,1H3,(H2,23,33)(H2,25,26,27,29)/t13-,15+/m0/s1
• InChIKey: ZTRQAFJAMBUPLC-DZGCQCFKSA-N
• XLogP: 1.47
• TPSA: 167.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	1.47
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-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide (CID 89484526) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is Cn1ccc(-n2ncc3c(Nc4nc(N[C@@H]5CCCC[C@@H]5N)nnc4C(N)=O)cccc32)n1.

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

The InChIKey is ZTRQAFJAMBUPLC-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H25N11O/c1-31-10-9-17(30-31)32-16-8-4-7-14(12(16)11-24-32)25-20-18(19(23)33)28-29-21(27-20)26-15-6-3-2-5-13(15)22/h4,7-11,13,15H,2-3,5-6,22H2,1H3,(H2,23,33)(H2,25,26,27,29)/t13-,15+/m0/s1.

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.47, 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-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).