About 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155539390) has the molecular formula C29H31ClN8O4
and a molecular weight of 591.07 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
Molecular Properties
| Compound Name | 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea |
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| PubChem CID | 155539390 |
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| Molecular Formula | C29H31ClN8O4 |
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| Molecular Weight | 591.07 g/mol |
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| Exact Mass | 590.22 |
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| IUPAC Name | 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea |
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| SMILES | COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1 |
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| InChI | InChI=1S/C29H31ClN8O4/c1-40-25-14-21(35-29(39)33-17-19-4-3-9-31-16-19)5-7-23(25)36-28-32-18-22(30)27(37-28)34-20-6-8-24(26(15-20)41-2)38-10-12-42-13-11-38/h3-9,14-16,18H,10-13,17H2,1-2H3,(H2,33,35,39)(H2,32,34,36,37) |
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| InChIKey | NCHSGENTRQHGTO-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 134.79 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.07 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155539390) is 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NCHSGENTRQHGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O4/c1-40-25-14-21(35-29(39)33-17-19-4-3-9-31-16-19)5-7-23(25)36-28-32-18-22(30)27(37-28)34-20-6-8-24(26(15-20)41-2)38-10-12-42-13-11-38/h3-9,14-16,18H,10-13,17H2,1-2H3,(H2,33,35,39)(H2,32,34,36,37).
What are the key properties of 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 591.07 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155539390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).