5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide

C66H70N16O5 — CID 159074610

About 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide

5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide (PubChem CID 159074610) has the molecular formula C66H70N16O5 and a molecular weight of 1167.39 g/mol. Its IUPAC name is 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide
• PubChem CID: 159074610
• Molecular Formula: C66H70N16O5
• Molecular Weight: 1167.39 g/mol
• Exact Mass: 1166.57
• IUPAC Name: 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide
• SMILES: Cc1ccc(N)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.Cc1ccc(NC(=O)c2cc3ccccc3n2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.Cn1c(C(=O)O)cc2ccccc21
• InChI: InChI=1S/C33H34N8O2.C23H27N7O.C10H9NO2/c1-22-8-9-25(36-32(43)30-18-23-6-4-5-7-29(23)40(30)3)19-28(22)31(42)37-26-20-34-33(35-21-26)38-24-10-12-27(13-11-24)41-16-14-39(2)15-17-41;1-16-3-4-17(24)13-21(16)22(31)27-19-14-25-23(26-15-19)28-18-5-7-20(8-6-18)30-11-9-29(2)10-12-30;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h4-13,18-21H,14-17H2,1-3H3,(H,36,43)(H,37,42)(H,34,35,38);3-8,13-15H,9-12,24H2,1-2H3,(H,27,31)(H,25,26,28);2-6H,1H3,(H,12,13)
• InChIKey: KABZRQREKUVFFJ-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 249.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.39
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide?

The IUPAC name of 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide (CID 159074610) is 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide.

What is the SMILES notation for 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide?

The canonical SMILES for 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide is Cc1ccc(N)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.Cc1ccc(NC(=O)c2cc3ccccc3n2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.Cn1c(C(=O)O)cc2ccccc21.

What is the InChIKey of 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide?

The InChIKey is KABZRQREKUVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2.C23H27N7O.C10H9NO2/c1-22-8-9-25(36-32(43)30-18-23-6-4-5-7-29(23)40(30)3)19-28(22)31(42)37-26-20-34-33(35-21-26)38-24-10-12-27(13-11-24)41-16-14-39(2)15-17-41;1-16-3-4-17(24)13-21(16)22(31)27-19-14-25-23(26-15-19)28-18-5-7-20(8-6-18)30-11-9-29(2)10-12-30;1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h4-13,18-21H,14-17H2,1-3H3,(H,36,43)(H,37,42)(H,34,35,38);3-8,13-15H,9-12,24H2,1-2H3,(H,27,31)(H,25,26,28);2-6H,1H3,(H,12,13).

What are the key properties of 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide?

5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide has a molecular weight of 1167.39 g/mol, XLogP of 10.27, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide;1-methylindole-2-carboxylic acid;1-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]indole-2-carboxamide is sourced from PubChem (CID 159074610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).