2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide

C74H67Cl2N17O6 — CID 137125923

IUPAC2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide
SMILESNC(=O)C(CCC#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12)C1CCNC1.Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C37H34ClN9O3.C37H33ClN8O3/c38-28-10-4-2-7-25(28)19-46-30(20-47-36-32(34(39)42-21-43-36)33(45-47)23-12-14-26(48)15-13-23)44-29-11-5-8-22(31(29)37(46)50)6-1-3-9-27(35(40)49)24-16-17-41-18-24;38-28-12-5-4-10-26(28)21-45-30(22-46-36-33(35(39)40-23-41-36)34(43-46)25-15-17-27(47)18-16-25)42-29-13-8-11-24(32(29)37(45)49)9-2-1-3-14-31(48)44-19-6-7-20-44/h2,4-5,7-8,10-15,21,24,27,41,48H,3,9,16-20H2,(H2,40,49)(H2,39,42,43);4-5,8,10-13,15-18,23,47H,1,3,6-7,14,19-22H2,(H2,39,40,41)
InChIKeyLAFFGOBVRZTCIO-UHFFFAOYSA-N
MW1361.37 g/mol
LogP9.47
Rot. Bonds17

About 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide

2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide (PubChem CID 137125923) has the molecular formula C74H67Cl2N17O6 and a molecular weight of 1361.37 g/mol. Its IUPAC name is 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide.

Molecular Properties

Compound Name2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide
PubChem CID137125923
Molecular FormulaC74H67Cl2N17O6
Molecular Weight1361.37 g/mol
Exact Mass1359.48
IUPAC Name2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide
SMILESNC(=O)C(CCC#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12)C1CCNC1.Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C37H34ClN9O3.C37H33ClN8O3/c38-28-10-4-2-7-25(28)19-46-30(20-47-36-32(34(39)42-21-43-36)33(45-47)23-12-14-26(48)15-13-23)44-29-11-5-8-22(31(29)37(46)50)6-1-3-9-27(35(40)49)24-16-17-41-18-24;38-28-12-5-4-10-26(28)21-45-30(22-46-36-33(35(39)40-23-41-36)34(43-46)25-15-17-27(47)18-16-25)42-29-13-8-11-24(32(29)37(45)49)9-2-1-3-14-31(48)44-19-6-7-20-44/h2,4-5,7-8,10-15,21,24,27,41,48H,3,9,16-20H2,(H2,40,49)(H2,39,42,43);4-5,8,10-13,15-18,23,47H,1,3,6-7,14,19-22H2,(H2,39,40,41)
InChIKeyLAFFGOBVRZTCIO-UHFFFAOYSA-N
XLogP9.47
TPSA324.91 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.37
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide?
The IUPAC name of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide (CID 137125923) is 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide.
What is the SMILES notation for 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide?
The canonical SMILES for 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide is NC(=O)C(CCC#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12)C1CCNC1.Nc1ncnc2c1c(-c1ccc(O)cc1)nn2Cc1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide?
The InChIKey is LAFFGOBVRZTCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN9O3.C37H33ClN8O3/c38-28-10-4-2-7-25(28)19-46-30(20-47-36-32(34(39)42-21-43-36)33(45-47)23-12-14-26(48)15-13-23)44-29-11-5-8-22(31(29)37(46)50)6-1-3-9-27(35(40)49)24-16-17-41-18-24;38-28-12-5-4-10-26(28)21-45-30(22-46-36-33(35(39)40-23-41-36)34(43-46)25-15-17-27(47)18-16-25)42-29-13-8-11-24(32(29)37(45)49)9-2-1-3-14-31(48)44-19-6-7-20-44/h2,4-5,7-8,10-15,21,24,27,41,48H,3,9,16-20H2,(H2,40,49)(H2,39,42,43);4-5,8,10-13,15-18,23,47H,1,3,6-7,14,19-22H2,(H2,39,40,41).
What are the key properties of 2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide?
2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide has a molecular weight of 1361.37 g/mol, XLogP of 9.47, 17 rotatable bonds, 6 hydrogen bond donors, and 21 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-[(2-chlorophenyl)methyl]-5-(6-oxo-6-pyrrolidin-1-ylhex-1-ynyl)quinazolin-4-one;6-[2-[[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-2-pyrrolidin-3-ylhex-5-ynamide is sourced from PubChem (CID 137125923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).