[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
C41H52FN7O4 — CID 91562223
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
InChIInChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51)
InChIKeyIAPUEGIWYDABBA-UHFFFAOYSA-N
MW725.91 g/mol
LogP7.17
Rot. Bonds15
About [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91562223) has the molecular formula C41H52FN7O4 and a molecular weight of 725.91 g/mol. Its IUPAC name is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate |
|---|---|
| PubChem CID | 91562223 |
| Molecular Formula | C41H52FN7O4 |
| Molecular Weight | 725.91 g/mol |
| Exact Mass | 725.41 |
| IUPAC Name | [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate |
| SMILES | CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1 |
| InChI | InChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51) |
| InChIKey | IAPUEGIWYDABBA-UHFFFAOYSA-N |
| XLogP | 7.17 |
| TPSA | 120.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 725.91 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91562223) is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1.
What is the InChIKey of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is IAPUEGIWYDABBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51).
What are the key properties of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 725.91 g/mol, XLogP of 7.17, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91562223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 91562223 — identifiers, structure, computed properties (public domain)
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