4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
C105H105N35O9S2 — CID 158142421
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCCS(=O)(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1
InChIInChI=1S/C19H17N7O2.C18H16N6O2.C18H21N5O.C17H19N7O.C17H13N5OS.C16H19N5O2S/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;18-16-14-8-21-22(17(14)20-10-19-16)13-3-1-2-11(6-13)7-15(23)12-4-5-24-9-12;1-2-3-7-24(22,23)10-12-5-4-6-13(8-12)21-16-14(9-20-21)15(17)18-11-19-16/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);1-6,8-10H,7H2,(H2,18,19,20);4-6,8-9,11H,2-3,7,10H2,1H3,(H2,17,18,19)
InChIKeyFUCJPSLCVGFGJS-UHFFFAOYSA-N
MW2065.36 g/mol
LogP15.68
Rot. Bonds27
About 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158142421) has the molecular formula C105H105N35O9S2 and a molecular weight of 2065.36 g/mol. Its IUPAC name is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 158142421 |
| Molecular Formula | C105H105N35O9S2 |
| Molecular Weight | 2065.36 g/mol |
| Exact Mass | 2063.83 |
| IUPAC Name | 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine |
| SMILES | CCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCCS(=O)(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1 |
| InChI | InChI=1S/C19H17N7O2.C18H16N6O2.C18H21N5O.C17H19N7O.C17H13N5OS.C16H19N5O2S/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;18-16-14-8-21-22(17(14)20-10-19-16)13-3-1-2-11(6-13)7-15(23)12-4-5-24-9-12;1-2-3-7-24(22,23)10-12-5-4-6-13(8-12)21-16-14(9-20-21)15(17)18-11-19-16/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);1-6,8-10H,7H2,(H2,18,19,20);4-6,8-9,11H,2-3,7,10H2,1H3,(H2,17,18,19) |
| InChIKey | FUCJPSLCVGFGJS-UHFFFAOYSA-N |
| XLogP | 15.68 |
| TPSA | 619.73 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2065.36 |
| LogP ≤ 5 | 15.68 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 158142421) is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCCS(=O)(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1.
What is the InChIKey of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FUCJPSLCVGFGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2.C18H16N6O2.C18H21N5O.C17H19N7O.C17H13N5OS.C16H19N5O2S/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;1-3-12(2)7-15(24)9-13-5-4-6-14(8-13)23-18-16(10-22-23)17(19)20-11-21-18;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;18-16-14-8-21-22(17(14)20-10-19-16)13-3-1-2-11(6-13)7-15(23)12-4-5-24-9-12;1-2-3-7-24(22,23)10-12-5-4-6-13(8-12)21-16-14(9-20-21)15(17)18-11-19-16/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);4-6,8,10-12H,3,7,9H2,1-2H3,(H2,19,20,21);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);1-6,8-10H,7H2,(H2,18,19,20);4-6,8-9,11H,2-3,7,10H2,1H3,(H2,17,18,19).
What are the key properties of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2065.36 g/mol, XLogP of 15.68, 27 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylhexan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158142421 — identifiers, structure, computed properties (public domain)
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