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

C20H26N8O2 — CID 71541817

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2CCO
InChIInChI=1S/C20H26N8O2/c21-13-4-1-2-5-15(13)24-20-25-19(17(18(22)30)26-27-20)23-14-6-3-7-16-12(14)8-9-28(16)10-11-29/h3,6-9,13,15,29H,1-2,4-5,10-11,21H2,(H2,22,30)(H2,23,24,25,27)/t13-,15+/m0/s1
InChIKeyRLOOAHDQNGZUPU-DZGCQCFKSA-N
MW410.48 g/mol
LogP1.34
Rot. Bonds7

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71541817) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID71541817
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2CCO
InChIInChI=1S/C20H26N8O2/c21-13-4-1-2-5-15(13)24-20-25-19(17(18(22)30)26-27-20)23-14-6-3-7-16-12(14)8-9-28(16)10-11-29/h3,6-9,13,15,29H,1-2,4-5,10-11,21H2,(H2,22,30)(H2,23,24,25,27)/t13-,15+/m0/s1
InChIKeyRLOOAHDQNGZUPU-DZGCQCFKSA-N
XLogP1.34
TPSA157.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.34
H-Bond Donors ≤ 55
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-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide (CID 71541817) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2CCO.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is RLOOAHDQNGZUPU-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H26N8O2/c21-13-4-1-2-5-15(13)24-20-25-19(17(18(22)30)26-27-20)23-14-6-3-7-16-12(14)8-9-28(16)10-11-29/h3,6-9,13,15,29H,1-2,4-5,10-11,21H2,(H2,22,30)(H2,23,24,25,27)/t13-,15+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 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-(2-hydroxyethyl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71541817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).