(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C37H45FN6O5 — CID 90947819

About (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 90947819) has the molecular formula C37H45FN6O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 90947819
• Molecular Formula: C37H45FN6O5
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)cc(OC)c1
• InChI: InChI=1S/C37H45FN6O5/c1-25-18-26(2)35(27(3)19-25)49-37(45)44(24-28-20-30(46-5)23-31(21-28)47-6)34-10-11-39-36(41-34)40-29-8-9-33(32(38)22-29)48-17-7-12-43-15-13-42(4)14-16-43/h8-11,18-23H,7,12-17,24H2,1-6H3,(H,39,40,41)
• InChIKey: XWDLZOBTBLBPTD-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 90947819) is (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)cc(OC)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is XWDLZOBTBLBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O5/c1-25-18-26(2)35(27(3)19-25)49-37(45)44(24-28-20-30(46-5)23-31(21-28)47-6)34-10-11-39-36(41-34)40-29-8-9-33(32(38)22-29)48-17-7-12-43-15-13-42(4)14-16-43/h8-11,18-23H,7,12-17,24H2,1-6H3,(H,39,40,41).

What are the key properties of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 672.80 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90947819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).