About 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea
1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea (PubChem CID 155518858) has the molecular formula C28H30ClN9O4
and a molecular weight of 592.06 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea.
Molecular Properties
| Compound Name | 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea |
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| PubChem CID | 155518858 |
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| Molecular Formula | C28H30ClN9O4 |
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| Molecular Weight | 592.06 g/mol |
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| Exact Mass | 591.21 |
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| IUPAC Name | 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea |
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| SMILES | COc1cc(NC(=O)NCc2cnccn2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1 |
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| InChI | InChI=1S/C28H30ClN9O4/c1-40-24-13-19(35-28(39)33-16-20-15-30-7-8-31-20)3-5-22(24)36-27-32-17-21(29)26(37-27)34-18-4-6-23(25(14-18)41-2)38-9-11-42-12-10-38/h3-8,13-15,17H,9-12,16H2,1-2H3,(H2,33,35,39)(H2,32,34,36,37) |
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| InChIKey | URVDHBDKHKNANK-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 147.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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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 | 592.06 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
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-(pyrazin-2-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-(pyrazin-2-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea (CID 155518858) is 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-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-(pyrazin-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea is COc1cc(NC(=O)NCc2cnccn2)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-(pyrazin-2-ylmethyl)urea?
The InChIKey is URVDHBDKHKNANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O4/c1-40-24-13-19(35-28(39)33-16-20-15-30-7-8-31-20)3-5-22(24)36-27-32-17-21(29)26(37-27)34-18-4-6-23(25(14-18)41-2)38-9-11-42-12-10-38/h3-8,13-15,17H,9-12,16H2,1-2H3,(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-(pyrazin-2-ylmethyl)urea?
1-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyrazin-2-ylmethyl)urea has a molecular weight of 592.06 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 11 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-(pyrazin-2-ylmethyl)urea is sourced from PubChem (CID 155518858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).