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

C28H26FN9OS — CID 162434438

IUPAC2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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(CO)C4)nc3)ccc2nn1CC
InChIInChI=1S/C28H26FN9OS/c1-3-37(28-34-24(23(11-30)40-28)18-5-7-20(29)8-6-18)26-25-22(35-38(26)4-2)10-9-21(33-25)19-12-31-27(32-13-19)36-14-17(15-36)16-39/h5-10,12-13,17,39H,3-4,14-16H2,1-2H3
InChIKeyMVKRASTVCKPLDX-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.63
Rot. Bonds8

About 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162434438) has the molecular formula C28H26FN9OS and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162434438
Molecular FormulaC28H26FN9OS
Molecular Weight555.64 g/mol
Exact Mass555.20
IUPAC Name2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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(CO)C4)nc3)ccc2nn1CC
InChIInChI=1S/C28H26FN9OS/c1-3-37(28-34-24(23(11-30)40-28)18-5-7-20(29)8-6-18)26-25-22(35-38(26)4-2)10-9-21(33-25)19-12-31-27(32-13-19)36-14-17(15-36)16-39/h5-10,12-13,17,39H,3-4,14-16H2,1-2H3
InChIKeyMVKRASTVCKPLDX-UHFFFAOYSA-N
XLogP4.63
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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

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
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032923
3-[3-[[4-[3-Fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4,5,6,7-tetrahydroindazol-2-yl]propan-1-ol
CID 155562738
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
CID 150276687
US9670204, 144 2-((2-ethyl-6-(1-(2-(3-(hydroxymethyl)azetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420613
US9670204, 139 2-((2-ethyl-6-(4-(2-(3-(hydroxymethyl)azetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90421065
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
(S)-2-((2-ethyl-6-(3-(hydroxymethyl)-4-(methylsulfonyl) piperazin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117762749
2-((2-Ethyl-6-(3-(4-(hydroxymethyl) piperidin-1-yl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117762862
(1-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-3-yl)methanol
CID 117763420
2-((2-Ethyl-6-(3-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117763550
2-((2-Ethyl-6-(3-hydroxypyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117764045

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162434438) is 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-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(CO)C4)nc3)ccc2nn1CC.
What is the InChIKey of 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-1-yl]pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is MVKRASTVCKPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9OS/c1-3-37(28-34-24(23(11-30)40-28)18-5-7-20(29)8-6-18)26-25-22(35-38(26)4-2)10-9-21(33-25)19-12-31-27(32-13-19)36-14-17(15-36)16-39/h5-10,12-13,17,39H,3-4,14-16H2,1-2H3.
What are the key properties of 2-[ethyl-[2-ethyl-5-[2-[3-(hydroxymethyl)azetidin-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-(hydroxymethyl)azetidin-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 555.64 g/mol, XLogP of 4.63, 8 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-(hydroxymethyl)azetidin-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 162434438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).