2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride

C28H21Cl2F2N7O2 — CID 163204324

About 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride

2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride (PubChem CID 163204324) has the molecular formula C28H21Cl2F2N7O2 and a molecular weight of 596.43 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride
• PubChem CID: 163204324
• Molecular Formula: C28H21Cl2F2N7O2
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.11
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride
• SMILES: COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.Cl
• InChI: InChI=1S/C28H20ClF2N7O2.ClH/c1-14(26-35-18-10-6-9-17(29)20(18)28(39)37(26)15-7-4-3-5-8-15)38-27-21(25(32)33-13-34-27)24(36-38)16-11-12-19(40-2)23(31)22(16)30;/h3-14H,1-2H3,(H2,32,33,34);1H/t14-;/m0./s1
• InChIKey: BJZPBRALYQMSQT-UQKRIMTDSA-N
• XLogP: 5.75
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	5.75
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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride?

The IUPAC name of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride (CID 163204324) is 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride.

What is the SMILES notation for 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride?

The canonical SMILES for 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride is COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.Cl.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride?

The InChIKey is BJZPBRALYQMSQT-UQKRIMTDSA-N. The full InChI is InChI=1S/C28H20ClF2N7O2.ClH/c1-14(26-35-18-10-6-9-17(29)20(18)28(39)37(26)15-7-4-3-5-8-15)38-27-21(25(32)33-13-34-27)24(36-38)16-11-12-19(40-2)23(31)22(16)30;/h3-14H,1-2H3,(H2,32,33,34);1H/t14-;/m0./s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride?

2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride has a molecular weight of 596.43 g/mol, XLogP of 5.75, 5 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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride is sourced from PubChem (CID 163204324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).