2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H29FN8O3S — CID 146267938

About 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267938) has the molecular formula C28H29FN8O3S and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-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-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267938
• Molecular Formula: C28H29FN8O3S
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2ncc(N3CCN(C(=O)[C@@]4(O)CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H29FN8O3S/c1-3-37-25(34(2)27-32-23(22(15-30)41-27)18-4-6-19(29)7-5-18)21-14-20(16-31-24(21)33-37)35-9-11-36(12-10-35)26(38)28(39)8-13-40-17-28/h4-7,14,16,39H,3,8-13,17H2,1-2H3/t28-/m1/s1
• InChIKey: GBLVCSZWJWGKNO-MUUNZHRXSA-N
• XLogP: 3.15
• TPSA: 123.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-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-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267938) is 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-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-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-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-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCN(C(=O)[C@@]4(O)CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is GBLVCSZWJWGKNO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29FN8O3S/c1-3-37-25(34(2)27-32-23(22(15-30)41-27)18-4-6-19(29)7-5-18)21-14-20(16-31-24(21)33-37)35-9-11-36(12-10-35)26(38)28(39)8-13-40-17-28/h4-7,14,16,39H,3,8-13,17H2,1-2H3/t28-/m1/s1.

What are the key properties of 2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 576.66 g/mol, XLogP of 3.15, 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-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).