(2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

C33H35F3N6O2 — CID 91552701

About (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 91552701) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91552701
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2cc(F)ccc2F)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C33H35F3N6O2/c1-20-14-21(2)31(22(3)15-20)44-33(43)42(19-24-16-25(34)6-8-27(24)35)30-10-11-37-32(39-30)38-26-7-9-29(28(36)17-26)41-13-12-40(5)23(4)18-41/h6-11,14-17,23H,12-13,18-19H2,1-5H3,(H,37,38,39)
• InChIKey: JUNWPHIFOPCMMQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 91552701) is (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cc(F)ccc2F)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The InChIKey is JUNWPHIFOPCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-20-14-21(2)31(22(3)15-20)44-33(43)42(19-24-16-25(34)6-8-27(24)35)30-10-11-37-32(39-30)38-26-7-9-29(28(36)17-26)41-13-12-40(5)23(4)18-41/h6-11,14-17,23H,12-13,18-19H2,1-5H3,(H,37,38,39).

What are the key properties of (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 604.68 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91552701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).