3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C52H36N14O2 — CID 91545288

About 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 91545288) has the molecular formula C52H36N14O2 and a molecular weight of 888.96 g/mol. Its IUPAC name is 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

• Compound Name: 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• PubChem CID: 91545288
• Molecular Formula: C52H36N14O2
• Molecular Weight: 888.96 g/mol
• Exact Mass: 888.31
• IUPAC Name: 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(-c3ccncc3-c3nc4ccccc4cc3Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
• InChI: InChI=1S/C52H36N14O2/c53-49-43-47(31-9-5-11-37(67)20-31)63-66(51(43)59-27-57-49)26-36-18-30-8-2-4-13-42(30)62-46(36)40-24-56-16-14-39(40)33-19-34(22-38(68)21-33)48-44-50(54)58-28-60-52(44)65(64-48)25-35-17-29-7-1-3-12-41(29)61-45(35)32-10-6-15-55-23-32/h1-24,27-28,67-68H,25-26H2,(H2,53,57,59)(H2,54,58,60)
• InChIKey: VLJJQDORWNTQST-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 231.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.96
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The IUPAC name of 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 91545288) is 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

What is the SMILES notation for 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The canonical SMILES for 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Nc1ncnc2c1c(-c1cc(O)cc(-c3ccncc3-c3nc4ccccc4cc3Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.

What is the InChIKey of 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

The InChIKey is VLJJQDORWNTQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N14O2/c53-49-43-47(31-9-5-11-37(67)20-31)63-66(51(43)59-27-57-49)26-36-18-30-8-2-4-13-42(30)62-46(36)40-24-56-16-14-39(40)33-19-34(22-38(68)21-33)48-44-50(54)58-28-60-52(44)65(64-48)25-35-17-29-7-1-3-12-41(29)61-45(35)32-10-6-15-55-23-32/h1-24,27-28,67-68H,25-26H2,(H2,53,57,59)(H2,54,58,60).

What are the key properties of 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?

3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 888.96 g/mol, XLogP of 8.86, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]quinolin-2-yl]-4-pyridinyl]-5-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 91545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).