3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C48H59N13O4S2 — CID 91194733

IUPAC3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)CN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C48H59N13O4S2/c1-33(2)57-67(64,65)43-9-7-8-39(28-43)51-45-35(4)30-49-47(55-45)53-38-14-18-42(19-15-38)61-26-22-59(23-27-61)32-66(62,63)44-29-40(11-10-34(44)3)52-46-36(5)31-50-48(56-46)54-37-12-16-41(17-13-37)60-24-20-58(6)21-25-60/h7-19,28-31,33,57H,20-27,32H2,1-6H3,(H2,49,51,53,55)(H2,50,52,54,56)
InChIKeyQOMUREGUBKNQJH-UHFFFAOYSA-N
MW946.22 g/mol
LogP7.16
Rot. Bonds16

About 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 91194733) has the molecular formula C48H59N13O4S2 and a molecular weight of 946.22 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID91194733
Molecular FormulaC48H59N13O4S2
Molecular Weight946.22 g/mol
Exact Mass945.43
IUPAC Name3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)CN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C48H59N13O4S2/c1-33(2)57-67(64,65)43-9-7-8-39(28-43)51-45-35(4)30-49-47(55-45)53-38-14-18-42(19-15-38)61-26-22-59(23-27-61)32-66(62,63)44-29-40(11-10-34(44)3)52-46-36(5)31-50-48(56-46)54-37-12-16-41(17-13-37)60-24-20-58(6)21-25-60/h7-19,28-31,33,57H,20-27,32H2,1-6H3,(H2,49,51,53,55)(H2,50,52,54,56)
InChIKeyQOMUREGUBKNQJH-UHFFFAOYSA-N
XLogP7.16
TPSA192.95 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.22
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

Urea deriv. 35
CID 5329841
US11643396, Example MA4-090
CID 118889618
US11643396, Example SG2-021-03
CID 16722938
US11643396, Example MA4-088
CID 118889622
US11643396, Example SG2-121
CID 129046542
US11643396, Example MA1-020
CID 129046576
N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
CID 24743804
5-[[4-[4-[(Cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 24743906
5-[[4-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68870226
5-[[4-[(1-Benzyl-4-methylpiperidin-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68874071
5-[[5-fluoro-4-[[(5Z)-5-[(1-methylpiperidin-4-yl)sulfamoylmethylidene]cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69516564
5-[[5-Fluoro-4-[[3-[(1-methylpiperidin-4-yl)sulfamoylmethylidene]cyclohexa-1,5-dien-1-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69516566

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 91194733) is 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)CN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)C)c4)n3)cc2)CC1.
What is the InChIKey of 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QOMUREGUBKNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N13O4S2/c1-33(2)57-67(64,65)43-9-7-8-39(28-43)51-45-35(4)30-49-47(55-45)53-38-14-18-42(19-15-38)61-26-22-59(23-27-61)32-66(62,63)44-29-40(11-10-34(44)3)52-46-36(5)31-50-48(56-46)54-37-12-16-41(17-13-37)60-24-20-58(6)21-25-60/h7-19,28-31,33,57H,20-27,32H2,1-6H3,(H2,49,51,53,55)(H2,50,52,54,56).
What are the key properties of 3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
3-[[5-methyl-2-[4-[4-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 946.22 g/mol, XLogP of 7.16, 16 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-[[2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylmethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91194733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).