7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one

C28H23ClFN7O2S — CID 166857045

About 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one

7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 166857045) has the molecular formula C28H23ClFN7O2S and a molecular weight of 576.06 g/mol. Its IUPAC name is 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
• PubChem CID: 166857045
• Molecular Formula: C28H23ClFN7O2S
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.13
• IUPAC Name: 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
• SMILES: CC(C)Oc1ccc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cn1
• InChI: InChI=1S/C28H23ClFN7O2S/c1-14(2)39-21-8-7-17(11-32-21)25-24-26(31)33-13-34-27(24)37(35-25)15(3)19-10-22-36(20(29)12-40-22)28(38)23(19)16-5-4-6-18(30)9-16/h4-15H,1-3H3,(H2,31,33,34)/t15-/m0/s1
• InChIKey: AAXPOUIOQRYYLK-HNNXBMFYSA-N
• XLogP: 6.00
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one?

The IUPAC name of 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 166857045) is 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one.

What is the SMILES notation for 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one?

The canonical SMILES for 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one is CC(C)Oc1ccc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cn1.

What is the InChIKey of 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one?

The InChIKey is AAXPOUIOQRYYLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H23ClFN7O2S/c1-14(2)39-21-8-7-17(11-32-21)25-24-26(31)33-13-34-27(24)37(35-25)15(3)19-10-22-36(20(29)12-40-22)28(38)23(19)16-5-4-6-18(30)9-16/h4-15H,1-3H3,(H2,31,33,34)/t15-/m0/s1.

What are the key properties of 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one?

7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 576.06 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 166857045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).