tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate

C33H36ClF2N9O3 — CID 167590216

About tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 167590216) has the molecular formula C33H36ClF2N9O3 and a molecular weight of 680.16 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate
• PubChem CID: 167590216
• Molecular Formula: C33H36ClF2N9O3
• Molecular Weight: 680.16 g/mol
• Exact Mass: 679.26
• IUPAC Name: tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)c3ncnc(N)c23)c(F)c1F
• InChI: InChI=1S/C33H36ClF2N9O3/c1-17-11-12-19(25(36)24(17)35)26-23-27(37)38-16-39-29(23)44(41-26)18(2)28-40-21-10-8-9-20(34)22(21)30(46)45(28)42-13-14-43(33(6,7)15-42)31(47)48-32(3,4)5/h8-12,16,18H,13-15H2,1-7H3,(H2,37,38,39)
• InChIKey: ZSBJHIRNAWZRRO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.16
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate (CID 167590216) is tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate is Cc1ccc(-c2nn(C(C)c3nc4cccc(Cl)c4c(=O)n3N3CCN(C(=O)OC(C)(C)C)C(C)(C)C3)c3ncnc(N)c23)c(F)c1F.

What is the InChIKey of tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate?

The InChIKey is ZSBJHIRNAWZRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF2N9O3/c1-17-11-12-19(25(36)24(17)35)26-23-27(37)38-16-39-29(23)44(41-26)18(2)28-40-21-10-8-9-20(34)22(21)30(46)45(28)42-13-14-43(33(6,7)15-42)31(47)48-32(3,4)5/h8-12,16,18H,13-15H2,1-7H3,(H2,37,38,39).

What are the key properties of tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 680.16 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167590216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).