2-[[2-ethyl-5-[2-(4-hydroxyoxane-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

C30H31FN8O3S — CID 151424221

About 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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-5-[2-(4-hydroxyoxane-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 151424221) has the molecular formula C30H31FN8O3S and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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 Name: 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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: 151424221
• Molecular Formula: C30H31FN8O3S
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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
• SMILES: CCn1nc2ncc(N3CC4(CN(C(=O)C5(O)CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H31FN8O3S/c1-3-39-26(36(2)28-34-24(23(13-32)43-28)19-4-6-20(31)7-5-19)22-12-21(14-33-25(22)35-39)37-15-29(16-37)17-38(18-29)27(40)30(41)8-10-42-11-9-30/h4-7,12,14,41H,3,8-11,15-18H2,1-2H3
• InChIKey: PBEGVPUMKAQDOS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 123.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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-5-[2-(4-hydroxyoxane-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 151424221) is 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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-5-[2-(4-hydroxyoxane-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-5-[2-(4-hydroxyoxane-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 CCn1nc2ncc(N3CC4(CN(C(=O)C5(O)CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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 PBEGVPUMKAQDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3S/c1-3-39-26(36(2)28-34-24(23(13-32)43-28)19-4-6-20(31)7-5-19)22-12-21(14-33-25(22)35-39)37-15-29(16-37)17-38(18-29)27(40)30(41)8-10-42-11-9-30/h4-7,12,14,41H,3,8-11,15-18H2,1-2H3.

What are the key properties of 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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-5-[2-(4-hydroxyoxane-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 602.70 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[2-(4-hydroxyoxane-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 151424221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).