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

C23H29FN8O — CID 178000721

IUPAC4-[[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
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nc(C)n(CCF)c4n3)c12
InChIInChI=1S/C23H29FN8O/c1-14-26-18-5-4-17(28-21(18)31(14)13-11-24)16-8-12-32-19(16)20(25-3)29-22(30-32)27-15-6-9-23(2,33)10-7-15/h4-5,8,12,15,33H,6-7,9-11,13H2,1-3H3,(H2,25,27,29,30)
InChIKeyLUXUIUNQLLHTLP-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 178000721) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID178000721
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name4-[[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
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nc(C)n(CCF)c4n3)c12
InChIInChI=1S/C23H29FN8O/c1-14-26-18-5-4-17(28-21(18)31(14)13-11-24)16-8-12-32-19(16)20(25-3)29-22(30-32)27-15-6-9-23(2,33)10-7-15/h4-5,8,12,15,33H,6-7,9-11,13H2,1-3H3,(H2,25,27,29,30)
InChIKeyLUXUIUNQLLHTLP-UHFFFAOYSA-N
XLogP3.57
TPSA105.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-(1-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551505
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
2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
CID 178000953
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-(3-ethoxycyclobutyl)-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733676
1-methyl-4-[[5-[2-methyl-3-(2-methylpropyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 169277862
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551544
N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 178001350
N,1-dimethyl-3-[[4-(methylamino)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutane-1-carboxamide
CID 171550776
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
N-[1-methyl-3-[[4-(methylamino)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]acetamide
CID 171551754
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551483
1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
CID 171551954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nc(C)n(CCF)c4n3)c12.
What is the InChIKey of 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?
The InChIKey is LUXUIUNQLLHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-14-26-18-5-4-17(28-21(18)31(14)13-11-24)16-8-12-32-19(16)20(25-3)29-22(30-32)27-15-6-9-23(2,33)10-7-15/h4-5,8,12,15,33H,6-7,9-11,13H2,1-3H3,(H2,25,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 452.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178000721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).