2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one

C27H18ClF3N8O2 — CID 155453779

About 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one

2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one (PubChem CID 155453779) has the molecular formula C27H18ClF3N8O2 and a molecular weight of 578.94 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-(5-fluoro-3-pyridinyl)quinazolin-4-one.

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-(5-fluoro-3-pyridinyl)quinazolin-4-one
• PubChem CID: 155453779
• Molecular Formula: C27H18ClF3N8O2
• Molecular Weight: 578.94 g/mol
• Exact Mass: 578.12
• IUPAC Name: 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one
• SMILES: COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3-c3cncc(F)c3)c3ncnc(N)c23)c(F)c1F
• InChI: InChI=1S/C27H18ClF3N8O2/c1-12(25-36-17-5-3-4-16(28)19(17)27(40)38(25)14-8-13(29)9-33-10-14)39-26-20(24(32)34-11-35-26)23(37-39)15-6-7-18(41-2)22(31)21(15)30/h3-12H,1-2H3,(H2,32,34,35)
• InChIKey: XZVIUJFPZWAHSF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 126.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(5-fluoro-3-pyridinyl)quinazolin-4-one?

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-(5-fluoro-3-pyridinyl)quinazolin-4-one (CID 155453779) is 2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one.

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-(5-fluoro-3-pyridinyl)quinazolin-4-one?

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-(5-fluoro-3-pyridinyl)quinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3-c3cncc(F)c3)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-(5-fluoro-3-pyridinyl)quinazolin-4-one?

The InChIKey is XZVIUJFPZWAHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N8O2/c1-12(25-36-17-5-3-4-16(28)19(17)27(40)38(25)14-8-13(29)9-33-10-14)39-26-20(24(32)34-11-35-26)23(37-39)15-6-7-18(41-2)22(31)21(15)30/h3-12H,1-2H3,(H2,32,34,35).

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-(5-fluoro-3-pyridinyl)quinazolin-4-one?

2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one has a molecular weight of 578.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-(5-fluoro-3-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 155453779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).