2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C127H106N28O10 — CID 157308892

About 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 157308892) has the molecular formula C127H106N28O10 and a molecular weight of 2184.43 g/mol. Its IUPAC name is 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• PubChem CID: 157308892
• Molecular Formula: C127H106N28O10
• Molecular Weight: 2184.43 g/mol
• Exact Mass: 2182.86
• IUPAC Name: 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(C)c(C=O)o3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CO)c(CO)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C35H29N7O2.C34H27N7O2.C30H27N7O3.C28H23N7O3/c1-22-9-6-7-14-28(22)42-29(39-27-13-8-10-23(2)30(27)35(42)43)19-41-34-31(33(36)37-21-38-34)32(40-41)25-15-17-26(18-16-25)44-20-24-11-4-3-5-12-24;1-21-9-6-7-14-27(21)41-28(38-26-13-8-10-22(2)29(26)34(41)42)19-40-33-30(32(35)36-20-37-33)31(39-40)23-15-17-25(18-16-23)43-24-11-4-3-5-12-24;1-17-6-3-4-9-23(17)37-24(34-22-8-5-7-18(2)25(22)30(37)40)13-36-29-26(28(31)32-16-33-29)27(35-36)19-10-11-20(14-38)21(12-19)15-39;1-15-7-4-5-10-19(15)35-22(32-18-9-6-8-16(2)23(18)28(35)37)12-34-27-24(26(29)30-14-31-27)25(33-34)20-11-17(3)21(13-36)38-20/h3-18,21H,19-20H2,1-2H3,(H2,36,37,38);3-18,20H,19H2,1-2H3,(H2,35,36,37);3-12,16,38-39H,13-15H2,1-2H3,(H2,31,32,33);4-11,13-14H,12H2,1-3H3,(H2,29,30,31)
• InChIKey: BCUSAQRQNXOVJJ-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 507.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2184.43
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 157308892) is 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(C)c(C=O)o3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CO)c(CO)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.

What is the InChIKey of 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The InChIKey is BCUSAQRQNXOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O2.C34H27N7O2.C30H27N7O3.C28H23N7O3/c1-22-9-6-7-14-28(22)42-29(39-27-13-8-10-23(2)30(27)35(42)43)19-41-34-31(33(36)37-21-38-34)32(40-41)25-15-17-26(18-16-25)44-20-24-11-4-3-5-12-24;1-21-9-6-7-14-27(21)41-28(38-26-13-8-10-22(2)29(26)34(41)42)19-40-33-30(32(35)36-20-37-33)31(39-40)23-15-17-25(18-16-23)43-24-11-4-3-5-12-24;1-17-6-3-4-9-23(17)37-24(34-22-8-5-7-18(2)25(22)30(37)40)13-36-29-26(28(31)32-16-33-29)27(35-36)19-10-11-20(14-38)21(12-19)15-39;1-15-7-4-5-10-19(15)35-22(32-18-9-6-8-16(2)23(18)28(35)37)12-34-27-24(26(29)30-14-31-27)25(33-34)20-11-17(3)21(13-36)38-20/h3-18,21H,19-20H2,1-2H3,(H2,36,37,38);3-18,20H,19H2,1-2H3,(H2,35,36,37);3-12,16,38-39H,13-15H2,1-2H3,(H2,31,32,33);4-11,13-14H,12H2,1-3H3,(H2,29,30,31).

What are the key properties of 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 2184.43 g/mol, XLogP of 19.83, 24 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[3,4-bis(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde;2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 157308892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).