About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 58721804) has the molecular formula C28H27ClN6O2
and a molecular weight of 515.02 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone |
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| PubChem CID | 58721804 |
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| Molecular Formula | C28H27ClN6O2 |
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| Molecular Weight | 515.02 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone |
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| SMILES | Cc1cc(C(=O)N2CCN(C(=O)c3ccc(Nc4nccc(-c5ccc(Cl)cc5)n4)cc3)CC2)c(C)[nH]1 |
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| InChI | InChI=1S/C28H27ClN6O2/c1-18-17-24(19(2)31-18)27(37)35-15-13-34(14-16-35)26(36)21-5-9-23(10-6-21)32-28-30-12-11-25(33-28)20-3-7-22(29)8-4-20/h3-12,17,31H,13-16H2,1-2H3,(H,30,32,33) |
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| InChIKey | QFLUMASXZORJRL-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 94.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.02 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone (CID 58721804) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccc(Nc4nccc(-c5ccc(Cl)cc5)n4)cc3)CC2)c(C)[nH]1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is QFLUMASXZORJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-18-17-24(19(2)31-18)27(37)35-15-13-34(14-16-35)26(36)21-5-9-23(10-6-21)32-28-30-12-11-25(33-28)20-3-7-22(29)8-4-20/h3-12,17,31H,13-16H2,1-2H3,(H,30,32,33).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 515.02 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).