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

C21H27N9O — CID 71541814

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nn(C3CCC3)cc2c1
InChIInChI=1S/C21H27N9O/c22-15-6-1-2-7-17(15)25-21-26-20(18(19(23)31)27-28-21)24-13-8-9-16-12(10-13)11-30(29-16)14-4-3-5-14/h8-11,14-15,17H,1-7,22H2,(H2,23,31)(H2,24,25,26,28)/t15-,17+/m0/s1
InChIKeyHDKRUBUVIRKDRV-DOTOQJQBSA-N
MW421.51 g/mol
LogP2.47
Rot. Bonds6

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71541814) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID71541814
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nn(C3CCC3)cc2c1
InChIInChI=1S/C21H27N9O/c22-15-6-1-2-7-17(15)25-21-26-20(18(19(23)31)27-28-21)24-13-8-9-16-12(10-13)11-30(29-16)14-4-3-5-14/h8-11,14-15,17H,1-7,22H2,(H2,23,31)(H2,24,25,26,28)/t15-,17+/m0/s1
InChIKeyHDKRUBUVIRKDRV-DOTOQJQBSA-N
XLogP2.47
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 71541814) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nn(C3CCC3)cc2c1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is HDKRUBUVIRKDRV-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27N9O/c22-15-6-1-2-7-17(15)25-21-26-20(18(19(23)31)27-28-21)24-13-8-9-16-12(10-13)11-30(29-16)14-4-3-5-14/h8-11,14-15,17H,1-7,22H2,(H2,23,31)(H2,24,25,26,28)/t15-,17+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.47, 6 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-[(2-cyclobutylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).