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

C29H22FN7OS — CID 166630284

IUPAC(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(F)c3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H22FN7OS/c1-18-15-27(32-22-12-10-20(11-13-22)25(38)14-9-19-5-4-6-21(30)16-19)37-28(31-18)35-29(36-37)39-17-26-33-23-7-2-3-8-24(23)34-26/h2-16,32H,17H2,1H3,(H,33,34)/b14-9+
InChIKeyTZLVNOKJWQFVMM-NTEUORMPSA-N
MW535.61 g/mol
LogP6.38
Rot. Bonds8

About (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(3-fluorophenyl)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-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 166630284) has the molecular formula C29H22FN7OS and a molecular weight of 535.61 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-(3-fluorophenyl)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-(3-fluorophenyl)prop-2-en-1-one
PubChem CID166630284
Molecular FormulaC29H22FN7OS
Molecular Weight535.61 g/mol
Exact Mass535.16
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-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(F)c3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H22FN7OS/c1-18-15-27(32-22-12-10-20(11-13-22)25(38)14-9-19-5-4-6-21(30)16-19)37-28(31-18)35-29(36-37)39-17-26-33-23-7-2-3-8-24(23)34-26/h2-16,32H,17H2,1H3,(H,33,34)/b14-9+
InChIKeyTZLVNOKJWQFVMM-NTEUORMPSA-N
XLogP6.38
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-fluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

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CID 5771261
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Antiproliferative agent-5
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1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
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N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-2,4-difluorobenzamide
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4-Methyl-benzoic acid N'-[2-(6-fluoro-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetyl]-hydrazide
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2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 137636128
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 137640148

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-(3-fluorophenyl)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-(3-fluorophenyl)prop-2-en-1-one (CID 166630284) is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)prop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3cccc(F)c3)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-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is TZLVNOKJWQFVMM-NTEUORMPSA-N. The full InChI is InChI=1S/C29H22FN7OS/c1-18-15-27(32-22-12-10-20(11-13-22)25(38)14-9-19-5-4-6-21(30)16-19)37-28(31-18)35-29(36-37)39-17-26-33-23-7-2-3-8-24(23)34-26/h2-16,32H,17H2,1H3,(H,33,34)/b14-9+.
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-(3-fluorophenyl)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-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 535.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166630284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).