2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane

C57H58Cl2F4N18O5 — CID 167545874

About 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane

2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane (PubChem CID 167545874) has the molecular formula C57H58Cl2F4N18O5 and a molecular weight of 1222.11 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane
• PubChem CID: 167545874
• Molecular Formula: C57H58Cl2F4N18O5
• Molecular Weight: 1222.11 g/mol
• Exact Mass: 1220.42
• IUPAC Name: 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane
• SMILES: C1CCOC1.COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCN(C)CC3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCNCC3)c3ncnc(N)c23)c(F)c1F
• InChI: InChI=1S/C27H26ClF2N9O2.C26H24ClF2N9O2.C4H8O/c1-14(25-34-17-6-4-5-16(28)19(17)27(40)39(25)37-11-9-36(2)10-12-37)38-26-20(24(31)32-13-33-26)23(35-38)15-7-8-18(41-3)22(30)21(15)29;1-13(24-34-16-5-3-4-15(27)18(16)26(39)38(24)36-10-8-31-9-11-36)37-25-19(23(30)32-12-33-25)22(35-37)14-6-7-17(40-2)21(29)20(14)28;1-2-4-5-3-1/h4-8,13-14H,9-12H2,1-3H3,(H2,31,32,33);3-7,12-13,31H,8-11H2,1-2H3,(H2,30,32,33);1-4H2
• InChIKey: BTZUMEQTMLHJLF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 258.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.11
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane?

The IUPAC name of 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane (CID 167545874) is 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane.

What is the SMILES notation for 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane?

The canonical SMILES for 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane is C1CCOC1.COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCN(C)CC3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCNCC3)c3ncnc(N)c23)c(F)c1F.

What is the InChIKey of 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane?

The InChIKey is BTZUMEQTMLHJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N9O2.C26H24ClF2N9O2.C4H8O/c1-14(25-34-17-6-4-5-16(28)19(17)27(40)39(25)37-11-9-36(2)10-12-37)38-26-20(24(31)32-13-33-26)23(35-38)15-7-8-18(41-3)22(30)21(15)29;1-13(24-34-16-5-3-4-15(27)18(16)26(39)38(24)36-10-8-31-9-11-36)37-25-19(23(30)32-12-33-25)22(35-37)14-6-7-17(40-2)21(29)20(14)28;1-2-4-5-3-1/h4-8,13-14H,9-12H2,1-3H3,(H2,31,32,33);3-7,12-13,31H,8-11H2,1-2H3,(H2,30,32,33);1-4H2.

What are the key properties of 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane?

2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane has a molecular weight of 1222.11 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane is sourced from PubChem (CID 167545874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).