1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H30F3N7O2 — CID 59864165

About 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59864165) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59864165
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F3N7O2/c1-20-18-25(10-11-26(20)37-29(41)36-23-5-3-4-21(19-23)30(31,32)33)42-27-12-13-34-28(38-27)35-22-6-8-24(9-7-22)40-16-14-39(2)15-17-40/h3-13,18-19H,14-17H2,1-2H3,(H,34,35,38)(H2,36,37,41)
• InChIKey: VCBJCTAAPKUOHH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
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 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59864165) is 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is VCBJCTAAPKUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-20-18-25(10-11-26(20)37-29(41)36-23-5-3-4-21(19-23)30(31,32)33)42-27-12-13-34-28(38-27)35-22-6-8-24(9-7-22)40-16-14-39(2)15-17-40/h3-13,18-19H,14-17H2,1-2H3,(H,34,35,38)(H2,36,37,41).

What are the key properties of 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 577.61 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59864165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).