[(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

C32H30FN5O3 — CID 139471728

About [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

[(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (PubChem CID 139471728) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.

Molecular Properties

• Compound Name: [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
• PubChem CID: 139471728
• Molecular Formula: C32H30FN5O3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.23
• IUPAC Name: [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
• SMILES: Cc1ccccc1/C(=C(\OC=O)C(C)n1nc(-c2ccc(OC(C)C)c(F)c2)c2c(N)ncnc21)c1ccccc1
• InChI: InChI=1S/C32H30FN5O3/c1-19(2)41-26-15-14-23(16-25(26)33)29-28-31(34)35-17-36-32(28)38(37-29)21(4)30(40-18-39)27(22-11-6-5-7-12-22)24-13-9-8-10-20(24)3/h5-19,21H,1-4H3,(H2,34,35,36)/b30-27-
• InChIKey: TWDVRELTRZWNPH-IKPAITLHSA-N
• XLogP: 6.50
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?

The IUPAC name of [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (CID 139471728) is [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.

What is the SMILES notation for [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?

The canonical SMILES for [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is Cc1ccccc1/C(=C(\OC=O)C(C)n1nc(-c2ccc(OC(C)C)c(F)c2)c2c(N)ncnc21)c1ccccc1.

What is the InChIKey of [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?

The InChIKey is TWDVRELTRZWNPH-IKPAITLHSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-19(2)41-26-15-14-23(16-25(26)33)29-28-31(34)35-17-36-32(28)38(37-29)21(4)30(40-18-39)27(22-11-6-5-7-12-22)24-13-9-8-10-20(24)3/h5-19,21H,1-4H3,(H2,34,35,36)/b30-27-.

What are the key properties of [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?

[(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate has a molecular weight of 551.62 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is sourced from PubChem (CID 139471728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).