2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C31H35N9O2S — CID 158769985

IUPAC2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2ncc(N3CCC4(CC3)CN(C(=O)N3CC(O)C3)C4)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C31H35N9O2S/c1-4-40-28(36(3)29-34-26(25(14-32)43-29)21-7-5-20(2)6-8-21)24-13-22(15-33-27(24)35-40)37-11-9-31(10-12-37)18-39(19-31)30(42)38-16-23(41)17-38/h5-8,13,15,23,41H,4,9-12,16-19H2,1-3H3
InChIKeyICHNNJFMYPMVNV-UHFFFAOYSA-N
MW597.75 g/mol
LogP4.22
Rot. Bonds5

About 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158769985) has the molecular formula C31H35N9O2S and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID158769985
Molecular FormulaC31H35N9O2S
Molecular Weight597.75 g/mol
Exact Mass597.26
IUPAC Name2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2ncc(N3CCC4(CC3)CN(C(=O)N3CC(O)C3)C4)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C31H35N9O2S/c1-4-40-28(36(3)29-34-26(25(14-32)43-29)21-7-5-20(2)6-8-21)24-13-22(15-33-27(24)35-40)37-11-9-31(10-12-37)18-39(19-31)30(42)38-16-23(41)17-38/h5-8,13,15,23,41H,4,9-12,16-19H2,1-3H3
InChIKeyICHNNJFMYPMVNV-UHFFFAOYSA-N
XLogP4.22
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[2-(4-hydroxyoxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 160755850
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175044155
2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 158654815
2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267627
2-[[2-cyclopropyl-5-[2-(1-methylpiperidine-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 156509146
2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 152521891
2-[[5-fluoro-7-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681650
2-[[2-ethyl-5-[6-(3-hydroxyazetidine-1-carbonyl)-2-azaspiro[3.3]heptan-2-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 157069138
2-[[2-ethyl-6-[7-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.4]octan-2-yl]-8-methylimidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 137496666
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 158159138
2-[[6-ethyl-2-[(3R,5S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164959371
2-[[6-ethyl-2-[7-[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.4]octan-2-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 165014240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 158769985) is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCC4(CC3)CN(C(=O)N3CC(O)C3)C4)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ICHNNJFMYPMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2S/c1-4-40-28(36(3)29-34-26(25(14-32)43-29)21-7-5-20(2)6-8-21)24-13-22(15-33-27(24)35-40)37-11-9-31(10-12-37)18-39(19-31)30(42)38-16-23(41)17-38/h5-8,13,15,23,41H,4,9-12,16-19H2,1-3H3.
What are the key properties of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 597.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158769985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).