2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one

C39H34N8O5 — CID 52914543

IUPAC2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1Cc1ccc2occc2c1
InChIInChI=1S/C39H34N8O5/c40-37-35-36(28-8-4-9-29(48)21-28)44-47(38(35)42-24-41-37)23-32-43-30-10-5-7-26(6-2-1-3-11-33(49)45-15-18-51-19-16-45)34(30)39(50)46(32)22-25-12-13-31-27(20-25)14-17-52-31/h4-5,7-10,12-14,17,20-21,24,48H,1,3,11,15-16,18-19,22-23H2,(H2,40,41,42)
InChIKeyFAPNBNUTFBHNBO-UHFFFAOYSA-N
MW694.75 g/mol
LogP4.71
Rot. Bonds8

About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one (PubChem CID 52914543) has the molecular formula C39H34N8O5 and a molecular weight of 694.75 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one
PubChem CID52914543
Molecular FormulaC39H34N8O5
Molecular Weight694.75 g/mol
Exact Mass694.27
IUPAC Name2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1Cc1ccc2occc2c1
InChIInChI=1S/C39H34N8O5/c40-37-35-36(28-8-4-9-29(48)21-28)44-47(38(35)42-24-41-37)23-32-43-30-10-5-7-26(6-2-1-3-11-33(49)45-15-18-51-19-16-45)34(30)39(50)46(32)22-25-12-13-31-27(20-25)14-17-52-31/h4-5,7-10,12-14,17,20-21,24,48H,1,3,11,15-16,18-19,22-23H2,(H2,40,41,42)
InChIKeyFAPNBNUTFBHNBO-UHFFFAOYSA-N
XLogP4.71
TPSA167.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one (CID 52914543) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1Cc1ccc2occc2c1.
What is the InChIKey of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one?
The InChIKey is FAPNBNUTFBHNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N8O5/c40-37-35-36(28-8-4-9-29(48)21-28)44-47(38(35)42-24-41-37)23-32-43-30-10-5-7-26(6-2-1-3-11-33(49)45-15-18-51-19-16-45)34(30)39(50)46(32)22-25-12-13-31-27(20-25)14-17-52-31/h4-5,7-10,12-14,17,20-21,24,48H,1,3,11,15-16,18-19,22-23H2,(H2,40,41,42).
What are the key properties of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one?
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one has a molecular weight of 694.75 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-benzofuran-5-ylmethyl)-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one is sourced from PubChem (CID 52914543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).