2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H24FN9OS — CID 162434427

IUPAC2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC(O)C4)nc3)ccc2nn1CC
InChIInChI=1S/C27H24FN9OS/c1-3-36(27-33-23(22(11-29)39-27)16-5-7-18(28)8-6-16)25-24-21(34-37(25)4-2)10-9-20(32-24)17-12-30-26(31-13-17)35-14-19(38)15-35/h5-10,12-13,19,38H,3-4,14-15H2,1-2H3
InChIKeyHFXBFISIOGPHPU-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.38
Rot. Bonds7

About 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162434427) has the molecular formula C27H24FN9OS and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162434427
Molecular FormulaC27H24FN9OS
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC Name2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC(O)C4)nc3)ccc2nn1CC
InChIInChI=1S/C27H24FN9OS/c1-3-36(27-33-23(22(11-29)39-27)16-5-7-18(28)8-6-16)25-24-21(34-37(25)4-2)10-9-20(32-24)17-12-30-26(31-13-17)35-14-19(38)15-35/h5-10,12-13,19,38H,3-4,14-15H2,1-2H3
InChIKeyHFXBFISIOGPHPU-UHFFFAOYSA-N
XLogP4.38
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

Ziritaxestat
CID 90420193
US9670204, 12 2-((2-ethyl-8-fluoro-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 78427770
US9670204, 138 2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420346
US9670204, 141 2-((2-ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420407
2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 117762542
2-((2-Ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 117763631
US10829493, Example 9
CID 155205317
2-[3-[[4-[3-Fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4,5,6,7-tetrahydroindazol-2-yl]ethanol
CID 155524819
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
CID 150276687
US9670204, 162 2-(2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-5-methylthiazol-4-yl)-5-fluorobenzonitrile
CID 90446599
US9670204, 166 2-(2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)thiazol-4-yl)-5-fluorobenzonitrile
CID 90446895
5-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 91799480

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162434427) is 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CC(O)C4)nc3)ccc2nn1CC.
What is the InChIKey of 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is HFXBFISIOGPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9OS/c1-3-36(27-33-23(22(11-29)39-27)16-5-7-18(28)8-6-16)25-24-21(34-37(25)4-2)10-9-20(32-24)17-12-30-26(31-13-17)35-14-19(38)15-35/h5-10,12-13,19,38H,3-4,14-15H2,1-2H3.
What are the key properties of 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 541.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-ethyl-5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162434427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).