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

C19H24N8O — CID 71533723

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21
InChIInChI=1S/C19H24N8O/c1-27-10-9-11-13(7-4-8-15(11)27)22-18-16(17(21)28)25-26-19(24-18)23-14-6-3-2-5-12(14)20/h4,7-10,12,14H,2-3,5-6,20H2,1H3,(H2,21,28)(H2,22,23,24,26)/t12-,14+/m0/s1
InChIKeyPHRFJJCZJANURI-GXTWGEPZSA-N
MW380.46 g/mol
LogP1.89
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71533723) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID71533723
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21
InChIInChI=1S/C19H24N8O/c1-27-10-9-11-13(7-4-8-15(11)27)22-18-16(17(21)28)25-26-19(24-18)23-14-6-3-2-5-12(14)20/h4,7-10,12,14H,2-3,5-6,20H2,1H3,(H2,21,28)(H2,22,23,24,26)/t12-,14+/m0/s1
InChIKeyPHRFJJCZJANURI-GXTWGEPZSA-N
XLogP1.89
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 71533723) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide is Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is PHRFJJCZJANURI-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H24N8O/c1-27-10-9-11-13(7-4-8-15(11)27)22-18-16(17(21)28)25-26-19(24-18)23-14-6-3-2-5-12(14)20/h4,7-10,12,14H,2-3,5-6,20H2,1H3,(H2,21,28)(H2,22,23,24,26)/t12-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 380.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71533723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).