7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane
C108H111IN24O10 — CID 159107851
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane
SMILESCC(C)I.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(C)C)c4ncccc34)nc12
InChIInChI=1S/C29H30N6O4.C27H28N6O2.C25H24N6O2.C24H22N6O2.C3H7I/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;1-5-35-27(34)21-15-29-33-24(31(4)16-19-10-7-6-8-11-19)14-23(30-26(21)33)22-17-32(18(2)3)25-20(22)12-9-13-28-25;1-16(2)30-15-20(18-10-7-11-26-23(18)30)21-12-22(29(3)14-17-8-5-4-6-9-17)31-24(28-21)19(13-27-31)25(32)33;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-3(2)4/h7-16,18H,6,17H2,1-5H3;6-15,17-18H,5,16H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H,32,33);4-14H,3,15H2,1-2H3,(H,25,26);3H,1-2H3
InChIKeyKECQAQYDDIRCIA-UHFFFAOYSA-N
MW2032.14 g/mol
LogP21.06
Rot. Bonds25
About 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane
7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane (PubChem CID 159107851) has the molecular formula C108H111IN24O10 and a molecular weight of 2032.14 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane.
Molecular Properties
| Compound Name | 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane |
|---|---|
| PubChem CID | 159107851 |
| Molecular Formula | C108H111IN24O10 |
| Molecular Weight | 2032.14 g/mol |
| Exact Mass | 2030.80 |
| IUPAC Name | 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane |
| SMILES | CC(C)I.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(C)C)c4ncccc34)nc12 |
| InChI | InChI=1S/C29H30N6O4.C27H28N6O2.C25H24N6O2.C24H22N6O2.C3H7I/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;1-5-35-27(34)21-15-29-33-24(31(4)16-19-10-7-6-8-11-19)14-23(30-26(21)33)22-17-32(18(2)3)25-20(22)12-9-13-28-25;1-16(2)30-15-20(18-10-7-11-26-23(18)30)21-12-22(29(3)14-17-8-5-4-6-9-17)31-24(28-21)19(13-27-31)25(32)33;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-3(2)4/h7-16,18H,6,17H2,1-5H3;6-15,17-18H,5,16H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H,32,33);4-14H,3,15H2,1-2H3,(H,25,26);3H,1-2H3 |
| InChIKey | KECQAQYDDIRCIA-UHFFFAOYSA-N |
| XLogP | 21.06 |
| TPSA | 358.36 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.14 |
| LogP ≤ 5 | 21.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane?
The IUPAC name of 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane (CID 159107851) is 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane is CC(C)I.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(C)C)c4ncccc34)nc12.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane?
The InChIKey is KECQAQYDDIRCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C27H28N6O2.C25H24N6O2.C24H22N6O2.C3H7I/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;1-5-35-27(34)21-15-29-33-24(31(4)16-19-10-7-6-8-11-19)14-23(30-26(21)33)22-17-32(18(2)3)25-20(22)12-9-13-28-25;1-16(2)30-15-20(18-10-7-11-26-23(18)30)21-12-22(29(3)14-17-8-5-4-6-9-17)31-24(28-21)19(13-27-31)25(32)33;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-3(2)4/h7-16,18H,6,17H2,1-5H3;6-15,17-18H,5,16H2,1-4H3;4-13,15-16H,14H2,1-3H3,(H,32,33);4-14H,3,15H2,1-2H3,(H,25,26);3H,1-2H3.
What are the key properties of 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane?
7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane has a molecular weight of 2032.14 g/mol, XLogP of 21.06, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-iodopropane is sourced from PubChem (CID 159107851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159107851 — identifiers, structure, computed properties (public domain)
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