About [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
[2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033083) has the molecular formula C37H33N7O4
and a molecular weight of 639.72 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone |
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| PubChem CID | 127033083 |
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| Molecular Formula | C37H33N7O4 |
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| Molecular Weight | 639.72 g/mol |
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| Exact Mass | 639.26 |
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| IUPAC Name | [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(OC)cc4)n4nc(-c5ccccc5)cc4n3)CC2)cc1 |
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| InChI | InChI=1S/C37H33N7O4/c1-47-28-14-10-26(11-15-28)33-23-32(40-34-24-31(41-44(33)34)25-7-4-3-5-8-25)37(46)43-21-19-42(20-22-43)36(45)30-9-6-18-38-35(30)39-27-12-16-29(48-2)17-13-27/h3-18,23-24H,19-22H2,1-2H3,(H,38,39) |
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| InChIKey | BXBFAENQQDJTPK-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 114.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.72 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033083) is [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(OC)cc4)n4nc(-c5ccccc5)cc4n3)CC2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is BXBFAENQQDJTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O4/c1-47-28-14-10-26(11-15-28)33-23-32(40-34-24-31(41-44(33)34)25-7-4-3-5-8-25)37(46)43-21-19-42(20-22-43)36(45)30-9-6-18-38-35(30)39-27-12-16-29(48-2)17-13-27/h3-18,23-24H,19-22H2,1-2H3,(H,38,39).
What are the key properties of [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
[2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 639.72 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).