(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(6-bromo-2-pyridinyl)prop-2-en-1-one

C28H21BrN8OS — CID 162643117

IUPAC(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Br)n3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C28H21BrN8OS/c1-17-15-26(32-20-11-9-18(10-12-20)23(38)14-13-19-5-4-8-24(29)31-19)37-27(30-17)35-28(36-37)39-16-25-33-21-6-2-3-7-22(21)34-25/h2-15,32H,16H2,1H3,(H,33,34)/b14-13+
InChIKeyOVYBJFROGFLPKU-BUHFOSPRSA-N
MW597.50 g/mol
LogP6.40
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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)prop-2-en-1-one (PubChem CID 162643117) has the molecular formula C28H21BrN8OS and a molecular weight of 597.50 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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)prop-2-en-1-one
PubChem CID162643117
Molecular FormulaC28H21BrN8OS
Molecular Weight597.50 g/mol
Exact Mass596.07
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-(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Br)n3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C28H21BrN8OS/c1-17-15-26(32-20-11-9-18(10-12-20)23(38)14-13-19-5-4-8-24(29)31-19)37-27(30-17)35-28(36-37)39-16-25-33-21-6-2-3-7-22(21)34-25/h2-15,32H,16H2,1H3,(H,33,34)/b14-13+
InChIKeyOVYBJFROGFLPKU-BUHFOSPRSA-N
XLogP6.40
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)prop-2-en-1-one (CID 162643117) is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)prop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3cccc(Br)n3)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-(6-bromo-2-pyridinyl)prop-2-en-1-one?
The InChIKey is OVYBJFROGFLPKU-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H21BrN8OS/c1-17-15-26(32-20-11-9-18(10-12-20)23(38)14-13-19-5-4-8-24(29)31-19)37-27(30-17)35-28(36-37)39-16-25-33-21-6-2-3-7-22(21)34-25/h2-15,32H,16H2,1H3,(H,33,34)/b14-13+.
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-(6-bromo-2-pyridinyl)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-(6-bromo-2-pyridinyl)prop-2-en-1-one has a molecular weight of 597.50 g/mol, XLogP of 6.40, 8 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-(6-bromo-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 162643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).