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

C33H35F3N6O2 — CID 90772413

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

[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate (PubChem CID 90772413) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate
• PubChem CID: 90772413
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate
• SMILES: Cc1ccc(-c2cc(OC(=O)N(C)c3cc(F)cc(F)c3)nc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1C
• InChI: InChI=1S/C33H35F3N6O2/c1-19-7-9-27(22(4)21(19)3)29-17-31(44-33(43)41(6)26-14-23(34)13-24(35)15-26)39-32(38-29)37-25-8-10-30(28(36)16-25)42-12-11-40(5)20(2)18-42/h7-10,13-17,20H,11-12,18H2,1-6H3,(H,37,38,39)
• InChIKey: GTEPIOOZYFTAPW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	7.01
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-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate (CID 90772413) is [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate is Cc1ccc(-c2cc(OC(=O)N(C)c3cc(F)cc(F)c3)nc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1C.

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

The InChIKey is GTEPIOOZYFTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-19-7-9-27(22(4)21(19)3)29-17-31(44-33(43)41(6)26-14-23(34)13-24(35)15-26)39-32(38-29)37-25-8-10-30(28(36)16-25)42-12-11-40(5)20(2)18-42/h7-10,13-17,20H,11-12,18H2,1-6H3,(H,37,38,39).

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

[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate has a molecular weight of 604.68 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 90772413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).