About 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11204479) has the molecular formula C35H36ClN5O5
and a molecular weight of 642.16 g/mol. Its IUPAC name is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 11204479 |
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| Molecular Formula | C35H36ClN5O5 |
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| Molecular Weight | 642.16 g/mol |
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| Exact Mass | 641.24 |
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| IUPAC Name | 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| SMILES | CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)Cc3cccc(Oc4ccccc4)c3)cc2)nc(Cl)c1CC(=O)O |
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| InChI | InChI=1S/C35H36ClN5O5/c1-41(22-32(43)38-25-9-5-6-10-25)35-29(21-33(44)45)34(36)39-30(40-35)19-23-14-16-26(17-15-23)37-31(42)20-24-8-7-13-28(18-24)46-27-11-3-2-4-12-27/h2-4,7-8,11-18,25H,5-6,9-10,19-22H2,1H3,(H,37,42)(H,38,43)(H,44,45) |
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| InChIKey | SGXWKBFJXACUPV-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 133.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.16 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11204479) is 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)Cc3cccc(Oc4ccccc4)c3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is SGXWKBFJXACUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O5/c1-41(22-32(43)38-25-9-5-6-10-25)35-29(21-33(44)45)34(36)39-30(40-35)19-23-14-16-26(17-15-23)37-31(42)20-24-8-7-13-28(18-24)46-27-11-3-2-4-12-27/h2-4,7-8,11-18,25H,5-6,9-10,19-22H2,1H3,(H,37,42)(H,38,43)(H,44,45).
What are the key properties of 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 642.16 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11204479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).