4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C28H28F5N7O2 — CID 122520559

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520559) has the molecular formula C28H28F5N7O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 122520559
• Molecular Formula: C28H28F5N7O2
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.22
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N(C)C)cc(F)c2[nH]1
• InChI: InChI=1S/C28H28F5N7O2/c1-15-11-17-23(30)21(13-19(29)24(17)36-15)42-26-22(27(41)38(2)3)25(34-14-35-26)37-16-5-6-20(18(12-16)28(31,32)33)40-9-7-39(4)8-10-40/h5-6,11-14,36H,7-10H2,1-4H3,(H,34,35,37)
• InChIKey: HYDHTLCHYFQCQY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122520559) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N(C)C)cc(F)c2[nH]1.

What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?

The InChIKey is HYDHTLCHYFQCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O2/c1-15-11-17-23(30)21(13-19(29)24(17)36-15)42-26-22(27(41)38(2)3)25(34-14-35-26)37-16-5-6-20(18(12-16)28(31,32)33)40-9-7-39(4)8-10-40/h5-6,11-14,36H,7-10H2,1-4H3,(H,34,35,37).

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).