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

C51H58N14O4S2 — CID 91533088

IUPACN-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(-n3cc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7ccnc7C)cc6)ncc5C)c4)nc3C)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C51H58N14O4S2/c1-33-29-53-48(58-38-18-16-37(17-19-38)31-64-25-24-52-35(64)3)60-47(33)57-41-13-11-15-45(27-41)71(68,69)63-51(8,9)28-42-32-65(36(4)55-42)43-22-20-39(21-23-43)59-49-54-30-34(2)46(61-49)56-40-12-10-14-44(26-40)70(66,67)62-50(5,6)7/h10-27,29-30,32,62-63H,28,31H2,1-9H3,(H2,53,57,58,60)(H2,54,56,59,61)
InChIKeyJPTOAEOIFOYRKI-UHFFFAOYSA-N
MW995.25 g/mol
LogP9.28
Rot. Bonds18

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

N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91533088) has the molecular formula C51H58N14O4S2 and a molecular weight of 995.25 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID91533088
Molecular FormulaC51H58N14O4S2
Molecular Weight995.25 g/mol
Exact Mass994.42
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(-n3cc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7ccnc7C)cc6)ncc5C)c4)nc3C)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C51H58N14O4S2/c1-33-29-53-48(58-38-18-16-37(17-19-38)31-64-25-24-52-35(64)3)60-47(33)57-41-13-11-15-45(27-41)71(68,69)63-51(8,9)28-42-32-65(36(4)55-42)43-22-20-39(21-23-43)59-49-54-30-34(2)46(61-49)56-40-12-10-14-44(26-40)70(66,67)62-50(5,6)7/h10-27,29-30,32,62-63H,28,31H2,1-9H3,(H2,53,57,58,60)(H2,54,56,59,61)
InChIKeyJPTOAEOIFOYRKI-UHFFFAOYSA-N
XLogP9.28
TPSA227.66 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500995.25
LogP ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 91533088) is N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(-n3cc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nc(Nc6ccc(Cn7ccnc7C)cc6)ncc5C)c4)nc3C)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is JPTOAEOIFOYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N14O4S2/c1-33-29-53-48(58-38-18-16-37(17-19-38)31-64-25-24-52-35(64)3)60-47(33)57-41-13-11-15-45(27-41)71(68,69)63-51(8,9)28-42-32-65(36(4)55-42)43-22-20-39(21-23-43)59-49-54-30-34(2)46(61-49)56-40-12-10-14-44(26-40)70(66,67)62-50(5,6)7/h10-27,29-30,32,62-63H,28,31H2,1-9H3,(H2,53,57,58,60)(H2,54,56,59,61).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 995.25 g/mol, XLogP of 9.28, 18 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-[4-[2-methyl-4-[2-methyl-2-[[3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]propyl]imidazol-1-yl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91533088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).