(2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

C35H41FN6O4 — CID 91297768

About (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 91297768) has the molecular formula C35H41FN6O4 and a molecular weight of 628.75 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91297768
• Molecular Formula: C35H41FN6O4
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.32
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c1OC
• InChI: InChI=1S/C35H41FN6O4/c1-22-17-23(2)32(24(3)18-22)46-35(43)42(21-26-9-8-10-30(44-6)33(26)45-7)31-13-14-37-34(39-31)38-27-11-12-29(28(36)19-27)41-16-15-40(5)25(4)20-41/h8-14,17-19,25H,15-16,20-21H2,1-7H3,(H,37,38,39)
• InChIKey: FOPJUQXHBSVSTA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	6.65
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 (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 91297768) is (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is COc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c1OC.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The InChIKey is FOPJUQXHBSVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O4/c1-22-17-23(2)32(24(3)18-22)46-35(43)42(21-26-9-8-10-30(44-6)33(26)45-7)31-13-14-37-34(39-31)38-27-11-12-29(28(36)19-27)41-16-15-40(5)25(4)20-41/h8-14,17-19,25H,15-16,20-21H2,1-7H3,(H,37,38,39).

What are the key properties of (2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 628.75 g/mol, XLogP of 6.65, 9 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-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91297768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).