(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
C41H52FN7O4 — CID 69062422
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
InChIInChI=1S/C41H52FN7O4/c1-7-31(5)44-38(50)25-32-10-8-11-33(24-32)27-49(41(51)53-39-29(3)22-28(2)23-30(39)4)37-14-15-43-40(46-37)45-34-12-13-36(35(42)26-34)52-21-9-16-48-19-17-47(6)18-20-48/h8,10-15,22-24,26,31H,7,9,16-21,25,27H2,1-6H3,(H,44,50)(H,43,45,46)
InChIKeyGYPOFLPCWFVAIX-UHFFFAOYSA-N
MW725.91 g/mol
LogP6.96
Rot. Bonds15
About (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69062422) has the molecular formula C41H52FN7O4 and a molecular weight of 725.91 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate |
|---|---|
| PubChem CID | 69062422 |
| Molecular Formula | C41H52FN7O4 |
| Molecular Weight | 725.91 g/mol |
| Exact Mass | 725.41 |
| IUPAC Name | (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate |
| SMILES | CCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1 |
| InChI | InChI=1S/C41H52FN7O4/c1-7-31(5)44-38(50)25-32-10-8-11-33(24-32)27-49(41(51)53-39-29(3)22-28(2)23-30(39)4)37-14-15-43-40(46-37)45-34-12-13-36(35(42)26-34)52-21-9-16-48-19-17-47(6)18-20-48/h8,10-15,22-24,26,31H,7,9,16-21,25,27H2,1-6H3,(H,44,50)(H,43,45,46) |
| InChIKey | GYPOFLPCWFVAIX-UHFFFAOYSA-N |
| XLogP | 6.96 |
| TPSA | 112.16 Ų |
| H-Bond Donors | 2 |
| 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 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 69062422) is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is GYPOFLPCWFVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O4/c1-7-31(5)44-38(50)25-32-10-8-11-33(24-32)27-49(41(51)53-39-29(3)22-28(2)23-30(39)4)37-14-15-43-40(46-37)45-34-12-13-36(35(42)26-34)52-21-9-16-48-19-17-47(6)18-20-48/h8,10-15,22-24,26,31H,7,9,16-21,25,27H2,1-6H3,(H,44,50)(H,43,45,46).
What are the key properties of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]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 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69062422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 69062422 — identifiers, structure, computed properties (public domain)
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