N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
C106H124N36O13 — CID 158021368
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
SMILESCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(C)cc(C)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccc(OC)cc3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc(OC)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCO4)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccccc3OC)nc12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12
InChIInChI=1S/C20H24N6O3.C18H22N6O.C17H18N6O3.3C17H20N6O2/c1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15;1-5-17(25)22-14-10-20-24-16(19-4)9-15(23-18(14)24)21-13-7-11(2)6-12(3)8-13;1-3-15(24)21-11-8-19-23-14(18-2)7-13(22-17(11)23)20-10-5-4-6-12-16(10)26-9-25-12;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-5-7-12(25-3)8-6-11;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-6-5-7-12(8-11)25-3;1-4-16(24)21-12-10-19-23-15(18-2)9-14(22-17(12)23)20-11-7-5-6-8-13(11)25-3/h4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27);6-10,19H,5H2,1-4H3,(H,21,23)(H,22,25);4-8,18H,3,9H2,1-2H3,(H,20,22)(H,21,24);3*5-10,18H,4H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyFGCHWHVMHJGGNB-UHFFFAOYSA-N
MW2110.40 g/mol
LogP17.96
Rot. Bonds34
About N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (PubChem CID 158021368) has the molecular formula C106H124N36O13 and a molecular weight of 2110.40 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.
Molecular Properties
| Compound Name | N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide |
|---|---|
| PubChem CID | 158021368 |
| Molecular Formula | C106H124N36O13 |
| Molecular Weight | 2110.40 g/mol |
| Exact Mass | 2109.01 |
| IUPAC Name | N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide |
| SMILES | CCC(=O)Nc1cnn2c(NC)cc(Nc3cc(C)cc(C)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccc(OC)cc3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc(OC)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCO4)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccccc3OC)nc12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12 |
| InChI | InChI=1S/C20H24N6O3.C18H22N6O.C17H18N6O3.3C17H20N6O2/c1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15;1-5-17(25)22-14-10-20-24-16(19-4)9-15(23-18(14)24)21-13-7-11(2)6-12(3)8-13;1-3-15(24)21-11-8-19-23-14(18-2)7-13(22-17(11)23)20-10-5-4-6-12-16(10)26-9-25-12;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-5-7-12(25-3)8-6-11;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-6-5-7-12(8-11)25-3;1-4-16(24)21-12-10-19-23-15(18-2)9-14(22-17(12)23)20-11-7-5-6-8-13(11)25-3/h4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27);6-10,19H,5H2,1-4H3,(H,21,23)(H,22,25);4-8,18H,3,9H2,1-2H3,(H,20,22)(H,21,24);3*5-10,18H,4H2,1-3H3,(H,20,22)(H,21,24) |
| InChIKey | FGCHWHVMHJGGNB-UHFFFAOYSA-N |
| XLogP | 17.96 |
| TPSA | 564.71 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2110.40 |
| LogP ≤ 5 | 17.96 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 43 |
Frequently Asked Questions
What is the IUPAC name of N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (CID 158021368) is N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is CCC(=O)Nc1cnn2c(NC)cc(Nc3cc(C)cc(C)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccc(OC)cc3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc(OC)c3)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3cccc4c3OCO4)nc12.CCC(=O)Nc1cnn2c(NC)cc(Nc3ccccc3OC)nc12.CNc1cc(Nc2cccc3c2OCCO3)nc2c(NC(=O)CC(C)C)cnn12.
What is the InChIKey of N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The InChIKey is FGCHWHVMHJGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.C18H22N6O.C17H18N6O3.3C17H20N6O2/c1-12(2)9-18(27)24-14-11-22-26-17(21-3)10-16(25-20(14)26)23-13-5-4-6-15-19(13)29-8-7-28-15;1-5-17(25)22-14-10-20-24-16(19-4)9-15(23-18(14)24)21-13-7-11(2)6-12(3)8-13;1-3-15(24)21-11-8-19-23-14(18-2)7-13(22-17(11)23)20-10-5-4-6-12-16(10)26-9-25-12;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-5-7-12(25-3)8-6-11;1-4-16(24)21-13-10-19-23-15(18-2)9-14(22-17(13)23)20-11-6-5-7-12(8-11)25-3;1-4-16(24)21-12-10-19-23-15(18-2)9-14(22-17(12)23)20-11-7-5-6-8-13(11)25-3/h4-6,10-12,21H,7-9H2,1-3H3,(H,23,25)(H,24,27);6-10,19H,5H2,1-4H3,(H,21,23)(H,22,25);4-8,18H,3,9H2,1-2H3,(H,20,22)(H,21,24);3*5-10,18H,4H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide has a molecular weight of 2110.40 g/mol, XLogP of 17.96, 34 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-4-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylbutanamide;N-[5-(3,5-dimethylanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(3-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-(4-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 158021368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158021368 — identifiers, structure, computed properties (public domain)
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