2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one

C59H41Cl2FN14O5 — CID 137123664

About 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one

2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 137123664) has the molecular formula C59H41Cl2FN14O5 and a molecular weight of 1115.97 g/mol. Its IUPAC name is 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one
• PubChem CID: 137123664
• Molecular Formula: C59H41Cl2FN14O5
• Molecular Weight: 1115.97 g/mol
• Exact Mass: 1114.27
• IUPAC Name: 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one
• SMILES: C#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3cc(OC)ccc3F)c(=O)c12.C#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccc(Cl)c(Cl)c3)c(=O)c12
• InChI: InChI=1S/C30H22FN7O3.C29H19Cl2N7O2/c1-3-17-5-4-6-23-25(17)30(40)37(14-19-13-21(41-2)11-12-22(19)31)24(35-23)15-38-29-26(28(32)33-16-34-29)27(36-38)18-7-9-20(39)10-8-18;1-2-17-4-3-5-22-24(17)29(40)37(13-16-6-11-20(30)21(31)12-16)23(35-22)14-38-28-25(27(32)33-15-34-28)26(36-38)18-7-9-19(39)10-8-18/h1,4-13,16,39H,14-15H2,2H3,(H2,32,33,34);1,3-12,15,39H,13-14H2,(H2,32,33,34)
• InChIKey: QQWVGTITXSRQJI-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 258.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.97
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one (CID 137123664) is 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one is C#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3cc(OC)ccc3F)c(=O)c12.C#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccc(Cl)c(Cl)c3)c(=O)c12.

What is the InChIKey of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one?

The InChIKey is QQWVGTITXSRQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O3.C29H19Cl2N7O2/c1-3-17-5-4-6-23-25(17)30(40)37(14-19-13-21(41-2)11-12-22(19)31)24(35-23)15-38-29-26(28(32)33-16-34-29)27(36-38)18-7-9-20(39)10-8-18;1-2-17-4-3-5-22-24(17)29(40)37(13-16-6-11-20(30)21(31)12-16)23(35-22)14-38-28-25(27(32)33-15-34-28)26(36-38)18-7-9-19(39)10-8-18/h1,4-13,16,39H,14-15H2,2H3,(H2,32,33,34);1,3-12,15,39H,13-14H2,(H2,32,33,34).

What are the key properties of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one?

2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 1115.97 g/mol, XLogP of 8.59, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(3,4-dichlorophenyl)methyl]-5-ethynylquinazolin-4-one;2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(2-fluoro-5-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 137123664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).