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

C29H28FN9OS — CID 162434423

About 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162434423) has the molecular formula C29H28FN9OS and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162434423
• Molecular Formula: C29H28FN9OS
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CCC(O)CC4)nc3)ccc2nn1CC
• InChI: InChI=1S/C29H28FN9OS/c1-3-38(29-35-25(24(15-31)41-29)18-5-7-20(30)8-6-18)27-26-23(36-39(27)4-2)10-9-22(34-26)19-16-32-28(33-17-19)37-13-11-21(40)12-14-37/h5-10,16-17,21,40H,3-4,11-14H2,1-2H3
• InChIKey: NKAVDDSGMPLUTG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162434423) is 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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(N4CCC(O)CC4)nc3)ccc2nn1CC.

What is the InChIKey of 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is NKAVDDSGMPLUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9OS/c1-3-38(29-35-25(24(15-31)41-29)18-5-7-20(30)8-6-18)27-26-23(36-39(27)4-2)10-9-22(34-26)19-16-32-28(33-17-19)37-13-11-21(40)12-14-37/h5-10,16-17,21,40H,3-4,11-14H2,1-2H3.

What are the key properties of 2-[ethyl-[2-ethyl-5-[2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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 569.67 g/mol, XLogP of 5.16, 7 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-(4-hydroxypiperidin-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 162434423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).