N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C47H58N14O4S2 — CID 90784099

IUPACN-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(CCN(C)S(=O)(=O)c5cccc(Nc6nc(Nc7ccc(N8CCN(C)CC8)cc7)ncc6C)c5)CC4)cc3)ncc2C)c1
InChIInChI=1S/C47H58N14O4S2/c1-34-32-49-46(55-44(34)51-38-8-6-10-42(30-38)66(62,63)48-3)54-37-14-18-41(19-15-37)61-28-24-59(25-29-61)23-22-58(5)67(64,65)43-11-7-9-39(31-43)52-45-35(2)33-50-47(56-45)53-36-12-16-40(17-13-36)60-26-20-57(4)21-27-60/h6-19,30-33,48H,20-29H2,1-5H3,(H2,49,51,54,55)(H2,50,52,53,56)
InChIKeyFMJQZVAVHPTTJC-UHFFFAOYSA-N
MW947.21 g/mol
LogP5.96
Rot. Bonds17

About N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 90784099) has the molecular formula C47H58N14O4S2 and a molecular weight of 947.21 g/mol. Its IUPAC name is N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID90784099
Molecular FormulaC47H58N14O4S2
Molecular Weight947.21 g/mol
Exact Mass946.42
IUPAC NameN-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(CCN(C)S(=O)(=O)c5cccc(Nc6nc(Nc7ccc(N8CCN(C)CC8)cc7)ncc6C)c5)CC4)cc3)ncc2C)c1
InChIInChI=1S/C47H58N14O4S2/c1-34-32-49-46(55-44(34)51-38-8-6-10-42(30-38)66(62,63)48-3)54-37-14-18-41(19-15-37)61-28-24-59(25-29-61)23-22-58(5)67(64,65)43-11-7-9-39(31-43)52-45-35(2)33-50-47(56-45)53-36-12-16-40(17-13-36)60-26-20-57(4)21-27-60/h6-19,30-33,48H,20-29H2,1-5H3,(H2,49,51,54,55)(H2,50,52,53,56)
InChIKeyFMJQZVAVHPTTJC-UHFFFAOYSA-N
XLogP5.96
TPSA196.19 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.21
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

TG101209
CID 16722832
Urea isostere 16
CID 5329822
BRD4-Kinases-IN-3
CID 124081170
2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide
CID 118889482
3-[[4-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71456726
3-[[4-(2-Piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 71456727
3-[[4-[2-(Diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458571
3-[[2-[3-Methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130554
US10450297, Example 61
CID 57584602
US11643396, Example MA4-090
CID 118889618
US11643396, Example MA4-034
CID 129046619
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 90784099) is N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(CCN(C)S(=O)(=O)c5cccc(Nc6nc(Nc7ccc(N8CCN(C)CC8)cc7)ncc6C)c5)CC4)cc3)ncc2C)c1.
What is the InChIKey of N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is FMJQZVAVHPTTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N14O4S2/c1-34-32-49-46(55-44(34)51-38-8-6-10-42(30-38)66(62,63)48-3)54-37-14-18-41(19-15-37)61-28-24-59(25-29-61)23-22-58(5)67(64,65)43-11-7-9-39(31-43)52-45-35(2)33-50-47(56-45)53-36-12-16-40(17-13-36)60-26-20-57(4)21-27-60/h6-19,30-33,48H,20-29H2,1-5H3,(H2,49,51,54,55)(H2,50,52,53,56).
What are the key properties of N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 947.21 g/mol, XLogP of 5.96, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[5-methyl-2-[4-[4-[2-[methyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 90784099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).