3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

C48H57N16O5S2+ — CID 91134387

About 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 91134387) has the molecular formula C48H57N16O5S2+ and a molecular weight of 1002.22 g/mol. Its IUPAC name is 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
• PubChem CID: 91134387
• Molecular Formula: C48H57N16O5S2+
• Molecular Weight: 1002.22 g/mol
• Exact Mass: 1001.41
• IUPAC Name: 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)[n+]5nc(-c6ccc(Nc7ncc(C)c(Nc8cccc(S(=O)(=O)NC(C)(C)C)c8)n7)cc6)n[nH]5)c4)n3)cc2)CC1
• InChI: InChI=1S/C48H56N16O5S2/c1-31-29-49-45(55-42(31)51-37-11-9-13-40(27-37)70(66,67)59-47(4,5)6)53-35-17-15-34(16-18-35)44-57-61-64(58-44)48(7,8)60-71(68,69)41-14-10-12-38(28-41)52-43-32(2)30-50-46(56-43)54-36-19-21-39(22-20-36)63-25-23-62(24-26-63)33(3)65/h9-22,27-30,59-60H,23-26H2,1-8H3,(H4,49,50,51,52,53,54,55,56,58)/p+1
• InChIKey: IPIHGHLUPNIULS-UHFFFAOYSA-O
• XLogP: 6.35
• TPSA: 261.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.22
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?

The IUPAC name of 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (CID 91134387) is 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.

What is the SMILES notation for 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?

The canonical SMILES for 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)[n+]5nc(-c6ccc(Nc7ncc(C)c(Nc8cccc(S(=O)(=O)NC(C)(C)C)c8)n7)cc6)n[nH]5)c4)n3)cc2)CC1.

What is the InChIKey of 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?

The InChIKey is IPIHGHLUPNIULS-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H56N16O5S2/c1-31-29-49-45(55-42(31)51-37-11-9-13-40(27-37)70(66,67)59-47(4,5)6)53-35-17-15-34(16-18-35)44-57-61-64(58-44)48(7,8)60-71(68,69)41-14-10-12-38(28-41)52-43-32(2)30-50-46(56-43)54-36-19-21-39(22-20-36)63-25-23-62(24-26-63)33(3)65/h9-22,27-30,59-60H,23-26H2,1-8H3,(H4,49,50,51,52,53,54,55,56,58)/p+1.

What are the key properties of 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?

3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 1002.22 g/mol, XLogP of 6.35, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[3-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]propan-2-yl]-2H-tetrazol-3-ium-5-yl]anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 91134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).