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

C83H86F9N21O7 — CID 162042228

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

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 162042228) has the molecular formula C83H86F9N21O7 and a molecular weight of 1660.72 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-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]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 162042228
• Molecular Formula: C83H86F9N21O7
• Molecular Weight: 1660.72 g/mol
• Exact Mass: 1659.69
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
• SMILES: CCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)NC)cc2)CC1.CNC(=O)c1c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.CNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F
• InChI: InChI=1S/C28H28F5N7O2.C28H31F2N7O2.C27H27F2N7O3/c1-15-10-18-23(30)21(12-20(29)24(18)37-15)42-27-22(26(41)34-2)25(35-14-36-27)38-17-5-4-16(19(11-17)28(31,32)33)13-40-8-6-39(3)7-9-40;1-4-36-9-11-37(12-10-36)15-18-5-7-19(8-6-18)35-26-23(27(38)31-3)28(33-16-32-26)39-22-14-21(29)25-20(24(22)30)13-17(2)34-25;1-15-12-18-22(29)20(13-19(28)23(18)33-15)39-26-21(25(37)30-2)24(31-14-32-26)34-17-6-4-16(5-7-17)27(38)36-10-8-35(3)9-11-36/h4-5,10-12,14,37H,6-9,13H2,1-3H3,(H,34,41)(H,35,36,38);5-8,13-14,16,34H,4,9-12,15H2,1-3H3,(H,31,38)(H,32,33,35);4-7,12-14,33H,8-11H2,1-3H3,(H,30,37)(H,31,32,34)
• InChIKey: YXKVAJPTZIOICW-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 312.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.72
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-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]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 162042228) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-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]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-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]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)NC)cc2)CC1.CNC(=O)c1c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.CNC(=O)c1c(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.

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

The InChIKey is YXKVAJPTZIOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O2.C28H31F2N7O2.C27H27F2N7O3/c1-15-10-18-23(30)21(12-20(29)24(18)37-15)42-27-22(26(41)34-2)25(35-14-36-27)38-17-5-4-16(19(11-17)28(31,32)33)13-40-8-6-39(3)7-9-40;1-4-36-9-11-37(12-10-36)15-18-5-7-19(8-6-18)35-26-23(27(38)31-3)28(33-16-32-26)39-22-14-21(29)25-20(24(22)30)13-17(2)34-25;1-15-12-18-22(29)20(13-19(28)23(18)33-15)39-26-21(25(37)30-2)24(31-14-32-26)34-17-6-4-16(5-7-17)27(38)36-10-8-35(3)9-11-36/h4-5,10-12,14,37H,6-9,13H2,1-3H3,(H,34,41)(H,35,36,38);5-8,13-14,16,34H,4,9-12,15H2,1-3H3,(H,31,38)(H,32,33,35);4-7,12-14,33H,8-11H2,1-3H3,(H,30,37)(H,31,32,34).

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

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1660.72 g/mol, XLogP of 13.61, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-N-methylpyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 162042228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).