(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

C29H23N7OS — CID 162660384

IUPAC(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
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H23N7OS/c1-19-17-27(31-22-14-12-21(13-15-22)25(37)16-11-20-7-3-2-4-8-20)36-28(30-19)34-29(35-36)38-18-26-32-23-9-5-6-10-24(23)33-26/h2-17,31H,18H2,1H3,(H,32,33)/b16-11+
InChIKeyJAKCZSNAXHLXFC-LFIBNONCSA-N
MW517.62 g/mol
LogP6.24
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-phenylprop-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-phenylprop-2-en-1-one (PubChem CID 162660384) has the molecular formula C29H23N7OS and a molecular weight of 517.62 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-phenylprop-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-phenylprop-2-en-1-one
PubChem CID162660384
Molecular FormulaC29H23N7OS
Molecular Weight517.62 g/mol
Exact Mass517.17
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-phenylprop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C29H23N7OS/c1-19-17-27(31-22-14-12-21(13-15-22)25(37)16-11-20-7-3-2-4-8-20)36-28(30-19)34-29(35-36)38-18-26-32-23-9-5-6-10-24(23)33-26/h2-17,31H,18H2,1H3,(H,32,33)/b16-11+
InChIKeyJAKCZSNAXHLXFC-LFIBNONCSA-N
XLogP6.24
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.24
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-phenylprop-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-phenylprop-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-phenylprop-2-en-1-one (CID 162660384) is (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.
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-phenylprop-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-phenylprop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccccc3)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-phenylprop-2-en-1-one?
The InChIKey is JAKCZSNAXHLXFC-LFIBNONCSA-N. The full InChI is InChI=1S/C29H23N7OS/c1-19-17-27(31-22-14-12-21(13-15-22)25(37)16-11-20-7-3-2-4-8-20)36-28(30-19)34-29(35-36)38-18-26-32-23-9-5-6-10-24(23)33-26/h2-17,31H,18H2,1H3,(H,32,33)/b16-11+.
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-phenylprop-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-phenylprop-2-en-1-one has a molecular weight of 517.62 g/mol, XLogP of 6.24, 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-phenylprop-2-en-1-one is sourced from PubChem (CID 162660384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).