5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide

C34H35FN8O5S2 — CID 90667457

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)ncc1F
InChIInChI=1S/C34H35FN8O5S2/c1-50(47,48)43-26-7-3-2-6-25(26)39-32-24(35)18-36-33(42-32)38-23-16-12-21(13-17-23)31(45)20-10-14-22(15-11-20)37-29(44)9-5-4-8-28-30-27(19-49-28)40-34(46)41-30/h2-3,6-7,10-18,27-28,30,43H,4-5,8-9,19H2,1H3,(H,37,44)(H2,40,41,46)(H2,36,38,39,42)/t27-,28-,30-/m0/s1
InChIKeyBLJOEXQIKJSEAV-XEVVZDEMSA-N
MW718.84 g/mol
LogP5.37
Rot. Bonds14

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide (PubChem CID 90667457) has the molecular formula C34H35FN8O5S2 and a molecular weight of 718.84 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide
PubChem CID90667457
Molecular FormulaC34H35FN8O5S2
Molecular Weight718.84 g/mol
Exact Mass718.22
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)ncc1F
InChIInChI=1S/C34H35FN8O5S2/c1-50(47,48)43-26-7-3-2-6-25(26)39-32-24(35)18-36-33(42-32)38-23-16-12-21(13-17-23)31(45)20-10-14-22(15-11-20)37-29(44)9-5-4-8-28-30-27(19-49-28)40-34(46)41-30/h2-3,6-7,10-18,27-28,30,43H,4-5,8-9,19H2,1H3,(H,37,44)(H2,40,41,46)(H2,36,38,39,42)/t27-,28-,30-/m0/s1
InChIKeyBLJOEXQIKJSEAV-XEVVZDEMSA-N
XLogP5.37
TPSA183.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide with MolForge

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Related Compounds

N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
CID 90667458
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-amino-3-pyridinyl)pentanamide;hydrochloride
CID 119515903
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid
CID 143919247
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
CID 40873336
[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)
CID 137348356

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide (CID 90667457) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)ncc1F.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide?
The InChIKey is BLJOEXQIKJSEAV-XEVVZDEMSA-N. The full InChI is InChI=1S/C34H35FN8O5S2/c1-50(47,48)43-26-7-3-2-6-25(26)39-32-24(35)18-36-33(42-32)38-23-16-12-21(13-17-23)31(45)20-10-14-22(15-11-20)37-29(44)9-5-4-8-28-30-27(19-49-28)40-34(46)41-30/h2-3,6-7,10-18,27-28,30,43H,4-5,8-9,19H2,1H3,(H,37,44)(H2,40,41,46)(H2,36,38,39,42)/t27-,28-,30-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide has a molecular weight of 718.84 g/mol, XLogP of 5.37, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]pentanamide is sourced from PubChem (CID 90667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).