About N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 123849314) has the molecular formula C29H27ClN8O2
and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
Molecular Properties
| Compound Name | N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide |
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| PubChem CID | 123849314 |
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| Molecular Formula | C29H27ClN8O2 |
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| Molecular Weight | 555.04 g/mol |
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| Exact Mass | 554.19 |
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| IUPAC Name | N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide |
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| SMILES | C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1 |
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| InChI | InChI=1S/C29H27ClN8O2/c1-2-26(39)34-21-8-6-19(7-9-21)28(40)35-22-4-3-5-23(17-22)36-29-33-18-24(30)27(37-29)20-10-11-32-25(16-20)38-14-12-31-13-15-38/h2-11,16-18,31H,1,12-15H2,(H,34,39)(H,35,40)(H,33,36,37) |
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| InChIKey | MTXOSFKTSDSINE-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 124.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.04 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 123849314) is N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is MTXOSFKTSDSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O2/c1-2-26(39)34-21-8-6-19(7-9-21)28(40)35-22-4-3-5-23(17-22)36-29-33-18-24(30)27(37-29)20-10-11-32-25(16-20)38-14-12-31-13-15-38/h2-11,16-18,31H,1,12-15H2,(H,34,39)(H,35,40)(H,33,36,37).
What are the key properties of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 555.04 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 123849314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).