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

C33H36ClFN6O2 — CID 69203492

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

[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69203492) has the molecular formula C33H36ClFN6O2 and a molecular weight of 603.14 g/mol. Its IUPAC name is [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69203492
• Molecular Formula: C33H36ClFN6O2
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.26
• IUPAC Name: [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)c(C(c2cccc(Cl)c2)N(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C33H36ClFN6O2/c1-20-15-21(2)30(22(3)16-20)31(24-7-6-8-25(34)17-24)41(33(42)43)29-11-12-36-32(38-29)37-26-9-10-28(27(35)18-26)40-14-13-39(5)23(4)19-40/h6-12,15-18,23,31H,13-14,19H2,1-5H3,(H,42,43)(H,36,37,38)
• InChIKey: LNGFBWZDRXIVAS-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	7.35
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 [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid (CID 69203492) is [(3-chlorophenyl)-(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 [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cccc(Cl)c2)N(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1.

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

The InChIKey is LNGFBWZDRXIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O2/c1-20-15-21(2)30(22(3)16-20)31(24-7-6-8-25(34)17-24)41(33(42)43)29-11-12-36-32(38-29)37-26-9-10-28(27(35)18-26)40-14-13-39(5)23(4)19-40/h6-12,15-18,23,31H,13-14,19H2,1-5H3,(H,42,43)(H,36,37,38).

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

[(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 603.14 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69203492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).