(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C30H22F3N7O2S — CID 166628656

IUPAC(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C30H22F3N7O2S/c1-18-16-27(40-28(34-18)38-29(39-40)43-17-26-36-23-4-2-3-5-24(23)37-26)35-21-11-9-20(10-12-21)25(41)15-8-19-6-13-22(14-7-19)42-30(31,32)33/h2-16,35H,17H2,1H3,(H,36,37)/b15-8+
InChIKeyOQPSCGNKTPKSPV-OVCLIPMQSA-N
MW601.61 g/mol
LogP7.14
Rot. Bonds9

About (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 166628656) has the molecular formula C30H22F3N7O2S and a molecular weight of 601.61 g/mol. Its IUPAC name is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID166628656
Molecular FormulaC30H22F3N7O2S
Molecular Weight601.61 g/mol
Exact Mass601.15
IUPAC Name(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C30H22F3N7O2S/c1-18-16-27(40-28(34-18)38-29(39-40)43-17-26-36-23-4-2-3-5-24(23)37-26)35-21-11-9-20(10-12-21)25(41)15-8-19-6-13-22(14-7-19)42-30(31,32)33/h2-16,35H,17H2,1H3,(H,36,37)/b15-8+
InChIKeyOQPSCGNKTPKSPV-OVCLIPMQSA-N
XLogP7.14
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 166628656) is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1.
What is the InChIKey of (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is OQPSCGNKTPKSPV-OVCLIPMQSA-N. The full InChI is InChI=1S/C30H22F3N7O2S/c1-18-16-27(40-28(34-18)38-29(39-40)43-17-26-36-23-4-2-3-5-24(23)37-26)35-21-11-9-20(10-12-21)25(41)15-8-19-6-13-22(14-7-19)42-30(31,32)33/h2-16,35H,17H2,1H3,(H,36,37)/b15-8+.
What are the key properties of (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 601.61 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 166628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).