1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C81H72N34O4S — CID 160514473

IUPAC1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(NC(=O)Nc2ccc(-n3ncc4c(N)ncnc43)cc2)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)NC2CCCC2)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cccs2)cc1.Nc1ncnc2c1cnn2-c1cccc(-c2ccn[nH]2)c1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1
InChIInChI=1S/C19H17N7O2.C17H19N7O.C16H13N7OS.C15H12N6.C14H11N7/c1-28-15-4-2-3-13(9-15)25-19(27)24-12-5-7-14(8-6-12)26-18-16(10-23-26)17(20)21-11-22-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-5-12(6-8-13)23-17(25)22-11-3-1-2-4-11;17-14-12-8-20-23(15(12)19-9-18-14)11-5-3-10(4-6-11)21-16(24)22-13-2-1-7-25-13;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;15-13-11-7-19-21(14(11)17-8-16-13)10-3-1-2-9(6-10)12-4-5-18-20-12/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);5-11H,1-4H2,(H2,18,19,20)(H2,22,23,25);1-9H,(H2,17,18,19)(H2,21,22,24);1-10H,(H2,16,17,18);1-8H,(H,18,20)(H2,15,16,17)
InChIKeyQTLUSBNOLGEAFY-UHFFFAOYSA-N
MW1617.77 g/mol
LogP12.59
Rot. Bonds14

About 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160514473) has the molecular formula C81H72N34O4S and a molecular weight of 1617.77 g/mol. Its IUPAC name is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID160514473
Molecular FormulaC81H72N34O4S
Molecular Weight1617.77 g/mol
Exact Mass1616.62
IUPAC Name1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(NC(=O)Nc2ccc(-n3ncc4c(N)ncnc43)cc2)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)NC2CCCC2)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cccs2)cc1.Nc1ncnc2c1cnn2-c1cccc(-c2ccn[nH]2)c1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1
InChIInChI=1S/C19H17N7O2.C17H19N7O.C16H13N7OS.C15H12N6.C14H11N7/c1-28-15-4-2-3-13(9-15)25-19(27)24-12-5-7-14(8-6-12)26-18-16(10-23-26)17(20)21-11-22-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-5-12(6-8-13)23-17(25)22-11-3-1-2-4-11;17-14-12-8-20-23(15(12)19-9-18-14)11-5-3-10(4-6-11)21-16(24)22-13-2-1-7-25-13;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;15-13-11-7-19-21(14(11)17-8-16-13)10-3-1-2-9(6-10)12-4-5-18-20-12/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);5-11H,1-4H2,(H2,18,19,20)(H2,22,23,25);1-9H,(H2,17,18,19)(H2,21,22,24);1-10H,(H2,16,17,18);1-8H,(H,18,20)(H2,15,16,17)
InChIKeyQTLUSBNOLGEAFY-UHFFFAOYSA-N
XLogP12.59
TPSA514.33 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds14
Heavy Atoms120
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001617.77
LogP ≤ 512.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160514473) is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(NC(=O)Nc2ccc(-n3ncc4c(N)ncnc43)cc2)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)NC2CCCC2)cc1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cccs2)cc1.Nc1ncnc2c1cnn2-c1cccc(-c2ccn[nH]2)c1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.
What is the InChIKey of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QTLUSBNOLGEAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2.C17H19N7O.C16H13N7OS.C15H12N6.C14H11N7/c1-28-15-4-2-3-13(9-15)25-19(27)24-12-5-7-14(8-6-12)26-18-16(10-23-26)17(20)21-11-22-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-5-12(6-8-13)23-17(25)22-11-3-1-2-4-11;17-14-12-8-20-23(15(12)19-9-18-14)11-5-3-10(4-6-11)21-16(24)22-13-2-1-7-25-13;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;15-13-11-7-19-21(14(11)17-8-16-13)10-3-1-2-9(6-10)12-4-5-18-20-12/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);5-11H,1-4H2,(H2,18,19,20)(H2,22,23,25);1-9H,(H2,17,18,19)(H2,21,22,24);1-10H,(H2,16,17,18);1-8H,(H,18,20)(H2,15,16,17).
What are the key properties of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1617.77 g/mol, XLogP of 12.59, 14 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;1-[3-(1H-pyrazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160514473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).