[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate

C32H34F2N6O4 — CID 90889160

About [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate

[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 90889160) has the molecular formula C32H34F2N6O4 and a molecular weight of 604.66 g/mol. Its IUPAC name is [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 90889160
• Molecular Formula: C32H34F2N6O4
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate
• SMILES: COc1cc(Nc2nccc(OC(=O)N(c3ccccc3OC(F)F)c3c(C)cccc3C)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C32H34F2N6O4/c1-21-8-7-9-22(2)29(21)40(25-10-5-6-11-26(25)43-30(33)34)32(41)44-28-14-15-35-31(37-28)36-23-12-13-24(27(20-23)42-4)39-18-16-38(3)17-19-39/h5-15,20,30H,16-19H2,1-4H3,(H,35,36,37)
• InChIKey: LIZGDVFQJIRMES-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate (CID 90889160) is [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate is COc1cc(Nc2nccc(OC(=O)N(c3ccccc3OC(F)F)c3c(C)cccc3C)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is LIZGDVFQJIRMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O4/c1-21-8-7-9-22(2)29(21)40(25-10-5-6-11-26(25)43-30(33)34)32(41)44-28-14-15-35-31(37-28)36-23-12-13-24(27(20-23)42-4)39-18-16-38(3)17-19-39/h5-15,20,30H,16-19H2,1-4H3,(H,35,36,37).

What are the key properties of [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate?

[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 604.66 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl] N-[2-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 90889160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).