4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol

C22H27N7O2 — CID 170641906

IUPAC4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N=C4CCC(C)(O)CC4)nc(OC)c23)cc1NCC
InChIInChI=1S/C22H27N7O2/c1-4-24-18-13-14(5-6-17(18)27-23)16-9-12-29-19(16)20(31-3)26-21(28-29)25-15-7-10-22(2,30)11-8-15/h5-6,9,12-13,23-24,30H,4,7-8,10-11H2,1-3H3/b25-15-,27-23+
InChIKeyNZRLPSTWHIHKER-XNBVICNUSA-N
MW421.51 g/mol
LogP4.90
Rot. Bonds6

About 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol

4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol (PubChem CID 170641906) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol
PubChem CID170641906
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N=C4CCC(C)(O)CC4)nc(OC)c23)cc1NCC
InChIInChI=1S/C22H27N7O2/c1-4-24-18-13-14(5-6-17(18)27-23)16-9-12-29-19(16)20(31-3)26-21(28-29)25-15-7-10-22(2,30)11-8-15/h5-6,9,12-13,23-24,30H,4,7-8,10-11H2,1-3H3/b25-15-,27-23+
InChIKeyNZRLPSTWHIHKER-XNBVICNUSA-N
XLogP4.90
TPSA120.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643237
5-[4-diazenyl-3-(ethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643027
5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170657362
1-[(3S,4R)-3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
CID 170657331
[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 177156199
2,2,2-trideuterio-1-[(4R)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropyrrolidin-1-yl]ethanone
CID 170657457
4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 177156778
4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457
2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline
CID 177156339
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
CID 176803888
5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156333
4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657380

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol (CID 170641906) is 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol is [H]/N=N/c1ccc(-c2ccn3nc(N=C4CCC(C)(O)CC4)nc(OC)c23)cc1NCC.
What is the InChIKey of 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol?
The InChIKey is NZRLPSTWHIHKER-XNBVICNUSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-24-18-13-14(5-6-17(18)27-23)16-9-12-29-19(16)20(31-3)26-21(28-29)25-15-7-10-22(2,30)11-8-15/h5-6,9,12-13,23-24,30H,4,7-8,10-11H2,1-3H3/b25-15-,27-23+.
What are the key properties of 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol?
4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol has a molecular weight of 421.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170641906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).