N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide

C53H69N13O6S3 — CID 91391457

IUPACN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)N3CCC(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCN(C)CC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C53H69N13O6S3/c1-37-34-54-50(58-41-20-18-40(19-21-41)36-65-28-26-64(8)27-29-65)60-48(37)57-43-13-10-16-46(31-43)74(69,70)63-53(6,7)33-39-22-24-66(25-23-39)75(71,72)47-17-11-14-44(32-47)59-51-55-35-38(2)49(61-51)56-42-12-9-15-45(30-42)73(67,68)62-52(3,4)5/h9-21,30-32,34-35,39,62-63H,22-29,33,36H2,1-8H3,(H2,54,57,58,60)(H2,55,56,59,61)
InChIKeyOWQUPFMOPXBWRT-UHFFFAOYSA-N
MW1080.42 g/mol
LogP8.23
Rot. Bonds19

About N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91391457) has the molecular formula C53H69N13O6S3 and a molecular weight of 1080.42 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID91391457
Molecular FormulaC53H69N13O6S3
Molecular Weight1080.42 g/mol
Exact Mass1079.47
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)N3CCC(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCN(C)CC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C53H69N13O6S3/c1-37-34-54-50(58-41-20-18-40(19-21-41)36-65-28-26-64(8)27-29-65)60-48(37)57-43-13-10-16-46(31-43)74(69,70)63-53(6,7)33-39-22-24-66(25-23-39)75(71,72)47-17-11-14-44(32-47)59-51-55-35-38(2)49(61-51)56-42-12-9-15-45(30-42)73(67,68)62-52(3,4)5/h9-21,30-32,34-35,39,62-63H,22-29,33,36H2,1-8H3,(H2,54,57,58,60)(H2,55,56,59,61)
InChIKeyOWQUPFMOPXBWRT-UHFFFAOYSA-N
XLogP8.23
TPSA235.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.42
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

Dubermatinib
CID 56839178
TG101209
CID 16722832
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
N-(tert-butyl)-3-((5-methyl-2-((4-(morpholinomethyl)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide
CID 16722834
US11643396, Example MA4-090
CID 118889618
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282
3-[[5-Cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134131177
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 86326795
US11643396, Example SG2-033-01-1
CID 118889632

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 91391457) is N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(=O)(=O)N3CCC(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(CN7CCN(C)CC7)cc6)ncc5C)c4)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is OWQUPFMOPXBWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N13O6S3/c1-37-34-54-50(58-41-20-18-40(19-21-41)36-65-28-26-64(8)27-29-65)60-48(37)57-43-13-10-16-46(31-43)74(69,70)63-53(6,7)33-39-22-24-66(25-23-39)75(71,72)47-17-11-14-44(32-47)59-51-55-35-38(2)49(61-51)56-42-12-9-15-45(30-42)73(67,68)62-52(3,4)5/h9-21,30-32,34-35,39,62-63H,22-29,33,36H2,1-8H3,(H2,54,57,58,60)(H2,55,56,59,61).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1080.42 g/mol, XLogP of 8.23, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[3-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91391457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).