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

C39H45FN8O3 — CID 91616871

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

[5-(pyrazol-1-ylmethyl)-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 91616871) has the molecular formula C39H45FN8O3 and a molecular weight of 692.84 g/mol. Its IUPAC name is [5-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-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: 91616871
• Molecular Formula: C39H45FN8O3
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.36
• IUPAC Name: [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1C
• InChI: InChI=1S/C39H45FN8O3/c1-27-7-10-33(29(3)28(27)2)34-11-8-30(25-48-17-5-14-42-48)23-31(34)26-51-39(49)45-37-13-15-41-38(44-37)43-32-9-12-36(35(40)24-32)50-22-6-16-47-20-18-46(4)19-21-47/h5,7-15,17,23-24H,6,16,18-22,25-26H2,1-4H3,(H2,41,43,44,45,49)
• InChIKey: KHDOMQRNSMEWSM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
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 [5-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91616871) is [5-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1C.

What is the InChIKey of [5-(pyrazol-1-ylmethyl)-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 KHDOMQRNSMEWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O3/c1-27-7-10-33(29(3)28(27)2)34-11-8-30(25-48-17-5-14-42-48)23-31(34)26-51-39(49)45-37-13-15-41-38(44-37)43-32-9-12-36(35(40)24-32)50-22-6-16-47-20-18-46(4)19-21-47/h5,7-15,17,23-24H,6,16,18-22,25-26H2,1-4H3,(H2,41,43,44,45,49).

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

[5-(pyrazol-1-ylmethyl)-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 692.84 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(pyrazol-1-ylmethyl)-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 91616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).