(2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate

C39H45N7O3 — CID 69062862

About (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate

(2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate (PubChem CID 69062862) has the molecular formula C39H45N7O3 and a molecular weight of 659.84 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate
• PubChem CID: 69062862
• Molecular Formula: C39H45N7O3
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.36
• IUPAC Name: (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2cccc(Cn3cccn3)c2)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c(C)c1
• InChI: InChI=1S/C39H45N7O3/c1-29-23-30(2)37(31(3)24-29)49-39(47)46(28-33-12-7-11-32(25-33)27-45-21-9-16-41-45)36-15-17-40-38(43-36)42-34-13-8-14-35(26-34)48-22-10-20-44-18-5-4-6-19-44/h7-9,11-17,21,23-26H,4-6,10,18-20,22,27-28H2,1-3H3,(H,40,42,43)
• InChIKey: CJTYWYCAWATXST-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
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-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate (CID 69062862) is (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cccc(Cn3cccn3)c2)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c(C)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The InChIKey is CJTYWYCAWATXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O3/c1-29-23-30(2)37(31(3)24-29)49-39(47)46(28-33-12-7-11-32(25-33)27-45-21-9-16-41-45)36-15-17-40-38(43-36)42-34-13-8-14-35(26-34)48-22-10-20-44-18-5-4-6-19-44/h7-9,11-17,21,23-26H,4-6,10,18-20,22,27-28H2,1-3H3,(H,40,42,43).

What are the key properties of (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

(2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate has a molecular weight of 659.84 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 69062862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).