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

C29H22ClN7OS — CID 166627037

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-chlorophenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Cl)c3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H22ClN7OS/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+
InChIKeyCOOUHXVSQWRBGS-NTEUORMPSA-N
MW552.06 g/mol
LogP6.89
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-chlorophenyl)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-chlorophenyl)prop-2-en-1-one (PubChem CID 166627037) has the molecular formula C29H22ClN7OS and a molecular weight of 552.06 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-chlorophenyl)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-chlorophenyl)prop-2-en-1-one
PubChem CID166627037
Molecular FormulaC29H22ClN7OS
Molecular Weight552.06 g/mol
Exact Mass551.13
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-chlorophenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Cl)c3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H22ClN7OS/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+
InChIKeyCOOUHXVSQWRBGS-NTEUORMPSA-N
XLogP6.89
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.06
LogP ≤ 56.89
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-chlorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

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(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-phenylprop-2-en-1-one
CID 162660384
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(5-bromo-2-pyridinyl)prop-2-en-1-one
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(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 166629344
(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
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 166631425
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 166632230

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-chlorophenyl)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-chlorophenyl)prop-2-en-1-one (CID 166627037) 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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)prop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Cl)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-chlorophenyl)prop-2-en-1-one?
The InChIKey is COOUHXVSQWRBGS-NTEUORMPSA-N. The full InChI is InChI=1S/C29H22ClN7OS/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-chlorophenyl)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-chlorophenyl)prop-2-en-1-one has a molecular weight of 552.06 g/mol, XLogP of 6.89, 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-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166627037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).