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

C29H30F5N7O2 — CID 122520612

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520612) has the molecular formula C29H30F5N7O2 and a molecular weight of 603.60 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)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 122520612
• Molecular Formula: C29H30F5N7O2
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.24
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N(C)C)cc(F)c2[nH]1
• InChI: InChI=1S/C29H30F5N7O2/c1-16-11-19-24(31)22(13-21(30)25(19)37-16)43-27-23(28(42)39(2)3)26(35-15-36-27)38-18-6-5-17(20(12-18)29(32,33)34)14-41-9-7-40(4)8-10-41/h5-6,11-13,15,37H,7-10,14H2,1-4H3,(H,35,36,38)
• InChIKey: XLQJJBXWWIRZCY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 122520612) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-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)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?

The InChIKey is XLQJJBXWWIRZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N7O2/c1-16-11-19-24(31)22(13-21(30)25(19)37-16)43-27-23(28(42)39(2)3)26(35-15-36-27)38-18-6-5-17(20(12-18)29(32,33)34)14-41-9-7-40(4)8-10-41/h5-6,11-13,15,37H,7-10,14H2,1-4H3,(H,35,36,38).

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)methyl]-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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 603.60 g/mol, XLogP of 5.55, 7 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)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).