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

C33H34ClF3N6O2 — CID 91188685

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

(2,4,6-trimethylphenyl) N-[(2-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 91188685) has the molecular formula C33H34ClF3N6O2 and a molecular weight of 639.12 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(2-chloro-3,6-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-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91188685
• Molecular Formula: C33H34ClF3N6O2
• Molecular Weight: 639.12 g/mol
• Exact Mass: 638.24
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(2-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2c(F)ccc(F)c2Cl)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C33H34ClF3N6O2/c1-19-14-20(2)31(21(3)15-19)45-33(44)43(18-24-25(35)7-8-26(36)30(24)34)29-10-11-38-32(40-29)39-23-6-9-28(27(37)16-23)42-13-12-41(5)22(4)17-42/h6-11,14-16,22H,12-13,17-18H2,1-5H3,(H,38,39,40)
• InChIKey: QSFKRDRNBLACGS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.12
LogP ≤ 5	7.56
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[(2-chloro-3,6-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-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 91188685) is (2,4,6-trimethylphenyl) N-[(2-chloro-3,6-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-chloro-3,6-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-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2c(F)ccc(F)c2Cl)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-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The InChIKey is QSFKRDRNBLACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N6O2/c1-19-14-20(2)31(21(3)15-19)45-33(44)43(18-24-25(35)7-8-26(36)30(24)34)29-10-11-38-32(40-29)39-23-6-9-28(27(37)16-23)42-13-12-41(5)22(4)17-42/h6-11,14-16,22H,12-13,17-18H2,1-5H3,(H,38,39,40).

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

(2,4,6-trimethylphenyl) N-[(2-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 639.12 g/mol, XLogP of 7.56, 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-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91188685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).