1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

C21H25N7O — CID 170642899

IUPAC1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3cc4ncccc4[nH]3)c12
InChIInChI=1S/C21H25N7O/c1-21(29)8-5-13(6-9-21)24-20-26-19(22-2)18-14(7-11-28(18)27-20)16-12-17-15(25-16)4-3-10-23-17/h3-4,7,10-13,25,29H,5-6,8-9H2,1-2H3,(H2,22,24,26,27)
InChIKeyZDNKUYYWXHOGEE-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.42
Rot. Bonds4

About 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 170642899) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
PubChem CID170642899
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3cc4ncccc4[nH]3)c12
InChIInChI=1S/C21H25N7O/c1-21(29)8-5-13(6-9-21)24-20-26-19(22-2)18-14(7-11-28(18)27-20)16-12-17-15(25-16)4-3-10-23-17/h3-4,7,10-13,25,29H,5-6,8-9H2,1-2H3,(H2,22,24,26,27)
InChIKeyZDNKUYYWXHOGEE-UHFFFAOYSA-N
XLogP3.42
TPSA103.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 171551869
1-methyl-3-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutan-1-ol
CID 171551508
1-[4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551474
1-methyl-4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxycyclohexan-1-ol
CID 171550894
4-[[5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 178000721
4-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170642457
1-[7-[[5-imidazo[1,2-b]pyridazin-6-yl-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 171552030
N,1-dimethyl-3-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutane-1-carboxamide
CID 171551155
2-[4-[[4-(methylamino)-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
CID 171552099
4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclohexan-1-ol
CID 170641750
4-[[4-(difluoromethoxy)-5-imidazo[1,2-a]pyridin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170643129
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-(2-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550951

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (CID 170642899) is 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is CNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3cc4ncccc4[nH]3)c12.
What is the InChIKey of 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is ZDNKUYYWXHOGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-21(29)8-5-13(6-9-21)24-20-26-19(22-2)18-14(7-11-28(18)27-20)16-12-17-15(25-16)4-3-10-23-17/h3-4,7,10-13,25,29H,5-6,8-9H2,1-2H3,(H2,22,24,26,27).
What are the key properties of 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 391.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(methylamino)-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170642899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).