3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide

C49H58N14O4S — CID 91214286

About 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide (PubChem CID 91214286) has the molecular formula C49H58N14O4S and a molecular weight of 939.16 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide
• PubChem CID: 91214286
• Molecular Formula: C49H58N14O4S
• Molecular Weight: 939.16 g/mol
• Exact Mass: 938.45
• IUPAC Name: 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NCN2CCN(c3ccc(Nc4ncc(C)c(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)n4)cc3)CC2)c1
• InChI: InChI=1S/C49H58N14O4S/c1-35-32-50-48(55-38-10-14-42(15-11-38)61-22-18-59(3)19-23-61)57-45(35)53-40-7-4-6-37(30-40)47(64)52-34-60-20-24-62(25-21-60)43-16-12-39(13-17-43)56-49-51-33-36(2)46(58-49)54-41-8-5-9-44(31-41)68(65,66)63-26-28-67-29-27-63/h4-17,30-33H,18-29,34H2,1-3H3,(H,52,64)(H2,50,53,55,57)(H2,51,54,56,58)
• InChIKey: MXFAXEYRYYRNFC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 188.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.16
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide?

The IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide (CID 91214286) is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide?

The canonical SMILES for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NCN2CCN(c3ccc(Nc4ncc(C)c(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)n4)cc3)CC2)c1.

What is the InChIKey of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide?

The InChIKey is MXFAXEYRYYRNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N14O4S/c1-35-32-50-48(55-38-10-14-42(15-11-38)61-22-18-59(3)19-23-61)57-45(35)53-40-7-4-6-37(30-40)47(64)52-34-60-20-24-62(25-21-60)43-16-12-39(13-17-43)56-49-51-33-36(2)46(58-49)54-41-8-5-9-44(31-41)68(65,66)63-26-28-67-29-27-63/h4-17,30-33H,18-29,34H2,1-3H3,(H,52,64)(H2,50,53,55,57)(H2,51,54,56,58).

What are the key properties of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide?

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 939.16 g/mol, XLogP of 6.14, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 91214286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).