5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C48H58N12O4S2 — CID 91380238

About 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 91380238) has the molecular formula C48H58N12O4S2 and a molecular weight of 931.21 g/mol. Its IUPAC name is 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 91380238
• Molecular Formula: C48H58N12O4S2
• Molecular Weight: 931.21 g/mol
• Exact Mass: 930.41
• IUPAC Name: 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(CCCCS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C48H58N12O4S2/c1-35-33-49-47(55-45(35)51-39-9-7-11-43(31-39)65(4,61)62)54-38-15-19-42(20-16-38)60-28-24-58(25-29-60)21-5-6-30-66(63,64)44-12-8-10-40(32-44)52-46-36(2)34-50-48(56-46)53-37-13-17-41(18-14-37)59-26-22-57(3)23-27-59/h7-20,31-34H,5-6,21-30H2,1-4H3,(H2,49,51,54,55)(H2,50,52,53,56)
• InChIKey: JSJJBTAWIJZMTC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 180.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.21
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 91380238) is 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(CCCCS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is JSJJBTAWIJZMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N12O4S2/c1-35-33-49-47(55-45(35)51-39-9-7-11-43(31-39)65(4,61)62)54-38-15-19-42(20-16-38)60-28-24-58(25-29-60)21-5-6-30-66(63,64)44-12-8-10-40(32-44)52-46-36(2)34-50-48(56-46)53-37-13-17-41(18-14-37)59-26-22-57(3)23-27-59/h7-20,31-34H,5-6,21-30H2,1-4H3,(H2,49,51,54,55)(H2,50,52,53,56).

What are the key properties of 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?

5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 931.21 g/mol, XLogP of 7.39, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).