3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C19H25N9O — CID 89484521

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cnn(C)c12
InChIInChI=1S/C19H25N9O/c1-10-7-12(8-11-9-22-28(2)16(10)11)23-18-15(17(21)29)26-27-19(25-18)24-14-6-4-3-5-13(14)20/h7-9,13-14H,3-6,20H2,1-2H3,(H2,21,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKeyPGWGQUUARFYGFB-UONOGXRCSA-N
MW395.47 g/mol
LogP1.59
Rot. Bonds5

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484521) has the molecular formula C19H25N9O and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484521
Molecular FormulaC19H25N9O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cnn(C)c12
InChIInChI=1S/C19H25N9O/c1-10-7-12(8-11-9-22-28(2)16(10)11)23-18-15(17(21)29)26-27-19(25-18)24-14-6-4-3-5-13(14)20/h7-9,13-14H,3-6,20H2,1-2H3,(H2,21,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKeyPGWGQUUARFYGFB-UONOGXRCSA-N
XLogP1.59
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.59
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-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484521) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cnn(C)c12.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is PGWGQUUARFYGFB-UONOGXRCSA-N. The full InChI is InChI=1S/C19H25N9O/c1-10-7-12(8-11-9-22-28(2)16(10)11)23-18-15(17(21)29)26-27-19(25-18)24-14-6-4-3-5-13(14)20/h7-9,13-14H,3-6,20H2,1-2H3,(H2,21,29)(H2,23,24,25,27)/t13-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 1.59, 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-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).