N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

C49H59N15O4S2 — CID 91081518

IUPACN-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7cccn7)cc6)ncc5C)c4)CC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C49H59N15O4S2/c1-34-29-51-46(56-37-17-15-36(16-18-37)32-64-22-10-21-53-64)58-44(34)55-39-12-9-14-42(28-39)70(67,68)61-49(6,7)33-62-23-25-63(26-24-62)43-20-19-40(31-50-43)57-47-52-30-35(2)45(59-47)54-38-11-8-13-41(27-38)69(65,66)60-48(3,4)5/h8-22,27-31,60-61H,23-26,32-33H2,1-7H3,(H2,51,55,56,58)(H2,52,54,57,59)
InChIKeyVWTKWOSFKFRENV-UHFFFAOYSA-N
MW986.25 g/mol
LogP7.45
Rot. Bonds18

About N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91081518) has the molecular formula C49H59N15O4S2 and a molecular weight of 986.25 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID91081518
Molecular FormulaC49H59N15O4S2
Molecular Weight986.25 g/mol
Exact Mass985.43
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7cccn7)cc6)ncc5C)c4)CC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C49H59N15O4S2/c1-34-29-51-46(56-37-17-15-36(16-18-37)32-64-22-10-21-53-64)58-44(34)55-39-12-9-14-42(28-39)70(67,68)61-49(6,7)33-62-23-25-63(26-24-62)43-20-19-40(31-50-43)57-47-52-30-35(2)45(59-47)54-38-11-8-13-41(27-38)69(65,66)60-48(3,4)5/h8-22,27-31,60-61H,23-26,32-33H2,1-7H3,(H2,51,55,56,58)(H2,52,54,57,59)
InChIKeyVWTKWOSFKFRENV-UHFFFAOYSA-N
XLogP7.45
TPSA229.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500986.25
LogP ≤ 57.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949548
3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949702
3-[[4-[1-(Pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 70684898
US9156811, Ddd86304
CID 58561102
6-[3-(4-benzylpiperazin-1-yl)propylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
CID 117905367
2,4-difluoro-N-[6-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]benzenesulfonamide
CID 118249309
US9156811, Ddd86472
CID 57398844
US10954216, Example 124
CID 146222651
3-[[4-Amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 171344828
N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 152839288
US12139488, Example 356
CID 172879089
2-N-[4-[3-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluoro-3-methylphenyl)pyrimidine-2,4-diamine
CID 59274845

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 91081518) is N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7cccn7)cc6)ncc5C)c4)CC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is VWTKWOSFKFRENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N15O4S2/c1-34-29-51-46(56-37-17-15-36(16-18-37)32-64-22-10-21-53-64)58-44(34)55-39-12-9-14-42(28-39)70(67,68)61-49(6,7)33-62-23-25-63(26-24-62)43-20-19-40(31-50-43)57-47-52-30-35(2)45(59-47)54-38-11-8-13-41(27-38)69(65,66)60-48(3,4)5/h8-22,27-31,60-61H,23-26,32-33H2,1-7H3,(H2,51,55,56,58)(H2,52,54,57,59).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 986.25 g/mol, XLogP of 7.45, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[[6-[4-[2-methyl-2-[[3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).