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

C21H29N9O2 — CID 89484694

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCCOCCn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21
InChIInChI=1S/C21H29N9O2/c1-2-32-11-10-30-17-9-5-8-15(13(17)12-24-30)25-20-18(19(23)31)28-29-21(27-20)26-16-7-4-3-6-14(16)22/h5,8-9,12,14,16H,2-4,6-7,10-11,22H2,1H3,(H2,23,31)(H2,25,26,27,29)/t14-,16+/m0/s1
InChIKeyGCIBQXPKDNNGQU-GOEBONIOSA-N
MW439.52 g/mol
LogP1.78
Rot. Bonds9

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484694) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484694
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCCOCCn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21
InChIInChI=1S/C21H29N9O2/c1-2-32-11-10-30-17-9-5-8-15(13(17)12-24-30)25-20-18(19(23)31)28-29-21(27-20)26-16-7-4-3-6-14(16)22/h5,8-9,12,14,16H,2-4,6-7,10-11,22H2,1H3,(H2,23,31)(H2,25,26,27,29)/t14-,16+/m0/s1
InChIKeyGCIBQXPKDNNGQU-GOEBONIOSA-N
XLogP1.78
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide (CID 89484694) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is CCOCCn1ncc2c(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-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is GCIBQXPKDNNGQU-GOEBONIOSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-2-32-11-10-30-17-9-5-8-15(13(17)12-24-30)25-20-18(19(23)31)28-29-21(27-20)26-16-7-4-3-6-14(16)22/h5,8-9,12,14,16H,2-4,6-7,10-11,22H2,1H3,(H2,23,31)(H2,25,26,27,29)/t14-,16+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).