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

C39H44FN7O3 — CID 91106705

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

[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 91106705) has the molecular formula C39H44FN7O3 and a molecular weight of 677.83 g/mol. Its IUPAC name is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91106705
• Molecular Formula: C39H44FN7O3
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.35
• IUPAC Name: [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1C
• InChI: InChI=1S/C39H44FN7O3/c1-27-9-12-33(29(3)28(27)2)34-13-10-30(25-47-21-7-16-42-47)23-31(34)26-50-39(48)45-37-15-17-41-38(44-37)43-32-11-14-36(35(40)24-32)49-22-8-20-46-18-5-4-6-19-46/h7,9-17,21,23-24H,4-6,8,18-20,22,25-26H2,1-3H3,(H2,41,43,44,45,48)
• InChIKey: HNVFZTPQFIQGSV-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	8.20
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 [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 91106705) is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)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-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)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-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is HNVFZTPQFIQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN7O3/c1-27-9-12-33(29(3)28(27)2)34-13-10-30(25-47-21-7-16-42-47)23-31(34)26-50-39(48)45-37-15-17-41-38(44-37)43-32-11-14-36(35(40)24-32)49-22-8-20-46-18-5-4-6-19-46/h7,9-17,21,23-24H,4-6,8,18-20,22,25-26H2,1-3H3,(H2,41,43,44,45,48).

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

[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 677.83 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91106705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).