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

C33H36F2N6O5 — CID 69071822

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

(2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 69071822) has the molecular formula C33H36F2N6O5 and a molecular weight of 634.68 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 69071822
• Molecular Formula: C33H36F2N6O5
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.27
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC(F)F)c3)n2)c(OC)c1
• InChI: InChI=1S/C33H36F2N6O5/c1-21-7-6-8-22(2)30(21)46-33(42)41(26-12-10-24(43-4)20-27(26)44-5)29-13-14-36-32(38-29)37-23-9-11-25(28(19-23)45-31(34)35)40-17-15-39(3)16-18-40/h6-14,19-20,31H,15-18H2,1-5H3,(H,36,37,38)
• InChIKey: OKNWBPFIFWQNMX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 69071822) is (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC(F)F)c3)n2)c(OC)c1.

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

The InChIKey is OKNWBPFIFWQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O5/c1-21-7-6-8-22(2)30(21)46-33(42)41(26-12-10-24(43-4)20-27(26)44-5)29-13-14-36-32(38-29)37-23-9-11-25(28(19-23)45-31(34)35)40-17-15-39(3)16-18-40/h6-14,19-20,31H,15-18H2,1-5H3,(H,36,37,38).

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

(2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 634.68 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 69071822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).