2-[[2-ethyl-6-methyl-5-[2-(oxane-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

C31H33FN8O2S — CID 146267949

IUPAC2-[[2-ethyl-6-methyl-5-[2-(oxane-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
SMILESCCn1nc2nc(C)c(N3CC4(CN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-4-40-28(37(3)30-35-26(25(14-33)43-30)20-5-7-22(32)8-6-20)23-13-24(19(2)34-27(23)36-40)38-15-31(16-38)17-39(18-31)29(41)21-9-11-42-12-10-21/h5-8,13,21H,4,9-12,15-18H2,1-3H3
InChIKeyKCNSZCYFOJVKCN-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.74
Rot. Bonds6

About 2-[[2-ethyl-6-methyl-5-[2-(oxane-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

2-[[2-ethyl-6-methyl-5-[2-(oxane-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 (PubChem CID 146267949) has the molecular formula C31H33FN8O2S and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-5-[2-(oxane-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.

Molecular Properties

Compound Name2-[[2-ethyl-6-methyl-5-[2-(oxane-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
PubChem CID146267949
Molecular FormulaC31H33FN8O2S
Molecular Weight600.72 g/mol
Exact Mass600.24
IUPAC Name2-[[2-ethyl-6-methyl-5-[2-(oxane-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
SMILESCCn1nc2nc(C)c(N3CC4(CN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-4-40-28(37(3)30-35-26(25(14-33)43-30)20-5-7-22(32)8-6-20)23-13-24(19(2)34-27(23)36-40)38-15-31(16-38)17-39(18-31)29(41)21-9-11-42-12-10-21/h5-8,13,21H,4,9-12,15-18H2,1-3H3
InChIKeyKCNSZCYFOJVKCN-UHFFFAOYSA-N
XLogP4.74
TPSA103.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-6-methyl-5-[2-(oxane-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-methyl-5-[2-(oxane-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?
The IUPAC name of 2-[[2-ethyl-6-methyl-5-[2-(oxane-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 146267949) is 2-[[2-ethyl-6-methyl-5-[2-(oxane-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.
What is the SMILES notation for 2-[[2-ethyl-6-methyl-5-[2-(oxane-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?
The canonical SMILES for 2-[[2-ethyl-6-methyl-5-[2-(oxane-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 is CCn1nc2nc(C)c(N3CC4(CN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-methyl-5-[2-(oxane-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?
The InChIKey is KCNSZCYFOJVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2S/c1-4-40-28(37(3)30-35-26(25(14-33)43-30)20-5-7-22(32)8-6-20)23-13-24(19(2)34-27(23)36-40)38-15-31(16-38)17-39(18-31)29(41)21-9-11-42-12-10-21/h5-8,13,21H,4,9-12,15-18H2,1-3H3.
What are the key properties of 2-[[2-ethyl-6-methyl-5-[2-(oxane-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?
2-[[2-ethyl-6-methyl-5-[2-(oxane-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 has a molecular weight of 600.72 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-methyl-5-[2-(oxane-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 is sourced from PubChem (CID 146267949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).