3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C50H48F3N16O4S+ — CID 90736417

About 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90736417) has the molecular formula C50H48F3N16O4S+ and a molecular weight of 1026.10 g/mol. Its IUPAC name is 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90736417
• Molecular Formula: C50H48F3N16O4S+
• Molecular Weight: 1026.10 g/mol
• Exact Mass: 1025.37
• IUPAC Name: 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCCC3)nc12
• InChI: InChI=1S/C50H47F3N16O4S/c1-30-11-12-31(47(71)63-41-23-34(15-16-54-41)50(51,52)53)21-37(30)61-45-43-40(26-56-49(65-43)68-19-6-7-20-68)69(29-59-45)27-33-14-13-32(46(70)60-35-9-8-10-36(24-35)74(72,73)66(2)3)22-38(33)62-44-42-39(57-28-58-44)25-55-48(64-42)67-17-4-5-18-67/h8-16,21-26,28-29H,4-7,17-20,27H2,1-3H3,(H3,54,57,58,60,62,63,70,71)/p+1
• InChIKey: NGGBNRQDRZKJJZ-UHFFFAOYSA-O
• XLogP: 7.26
• TPSA: 233.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.10
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90736417) is 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCCC3)nc12.

What is the InChIKey of 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is NGGBNRQDRZKJJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H47F3N16O4S/c1-30-11-12-31(47(71)63-41-23-34(15-16-54-41)50(51,52)53)21-37(30)61-45-43-40(26-56-49(65-43)68-19-6-7-20-68)69(29-59-45)27-33-14-13-32(46(70)60-35-9-8-10-36(24-35)74(72,73)66(2)3)22-38(33)62-44-42-39(57-28-58-44)25-55-48(64-42)67-17-4-5-18-67/h8-16,21-26,28-29H,4-7,17-20,27H2,1-3H3,(H3,54,57,58,60,62,63,70,71)/p+1.

What are the key properties of 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1026.10 g/mol, XLogP of 7.26, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90736417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).