2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

C30H25F2N7O2 — CID 155453951

About 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one

2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (PubChem CID 155453951) has the molecular formula C30H25F2N7O2 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
• PubChem CID: 155453951
• Molecular Formula: C30H25F2N7O2
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
• SMILES: CC(C)Oc1ccc(-c2nn([C@@H](C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F
• InChI: InChI=1S/C30H25F2N7O2/c1-16(2)41-22-14-13-20(24(31)25(22)32)26-23-27(33)34-15-35-29(23)39(37-26)17(3)28-36-21-12-8-7-11-19(21)30(40)38(28)18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,33,34,35)/t17-/m0/s1
• InChIKey: JLEHSEBYHYGLBN-KRWDZBQOSA-N
• XLogP: 5.45
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one (CID 155453951) is 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is CC(C)Oc1ccc(-c2nn([C@@H](C)c3nc4ccccc4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?

The InChIKey is JLEHSEBYHYGLBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H25F2N7O2/c1-16(2)41-22-14-13-20(24(31)25(22)32)26-23-27(33)34-15-35-29(23)39(37-26)17(3)28-36-21-12-8-7-11-19(21)30(40)38(28)18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,33,34,35)/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one?

2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one has a molecular weight of 553.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 155453951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).