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

C33H35F3N6O2 — CID 69204003

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

[(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204003) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69204003
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)c(C(c2cc(F)ccc2F)N(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C33H35F3N6O2/c1-19-14-20(2)30(21(3)15-19)31(25-16-23(34)6-8-26(25)35)42(33(43)44)29-10-11-37-32(39-29)38-24-7-9-28(27(36)17-24)41-13-12-40(5)22(4)18-41/h6-11,14-17,22,31H,12-13,18H2,1-5H3,(H,43,44)(H,37,38,39)
• InChIKey: WTPBLVWDRJAWPR-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (CID 69204003) is [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid.

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

The canonical SMILES for [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(F)ccc2F)N(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1.

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

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

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

[(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 604.68 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).