(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

C32H25N9OS — CID 166632230

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-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc(-n4cccn4)cc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C32H25N9OS/c1-21-19-30(41-31(34-21)38-32(39-41)43-20-29-36-26-5-2-3-6-27(26)37-29)35-24-12-10-23(11-13-24)28(42)16-9-22-7-14-25(15-8-22)40-18-4-17-33-40/h2-19,35H,20H2,1H3,(H,36,37)/b16-9+
InChIKeyFKIYGNQDMZQYAC-CXUHLZMHSA-N
MW583.68 g/mol
LogP6.43
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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 166632230) has the molecular formula C32H25N9OS and a molecular weight of 583.68 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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)prop-2-en-1-one
PubChem CID166632230
Molecular FormulaC32H25N9OS
Molecular Weight583.68 g/mol
Exact Mass583.19
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-pyrazol-1-ylphenyl)prop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc(-n4cccn4)cc3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C32H25N9OS/c1-21-19-30(41-31(34-21)38-32(39-41)43-20-29-36-26-5-2-3-6-27(26)37-29)35-24-12-10-23(11-13-24)28(42)16-9-22-7-14-25(15-8-22)40-18-4-17-33-40/h2-19,35H,20H2,1H3,(H,36,37)/b16-9+
InChIKeyFKIYGNQDMZQYAC-CXUHLZMHSA-N
XLogP6.43
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)prop-2-en-1-one (CID 166632230) 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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)prop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc(-n4cccn4)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-pyrazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is FKIYGNQDMZQYAC-CXUHLZMHSA-N. The full InChI is InChI=1S/C32H25N9OS/c1-21-19-30(41-31(34-21)38-32(39-41)43-20-29-36-26-5-2-3-6-27(26)37-29)35-24-12-10-23(11-13-24)28(42)16-9-22-7-14-25(15-8-22)40-18-4-17-33-40/h2-19,35H,20H2,1H3,(H,36,37)/b16-9+.
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-(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 583.68 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-pyrazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 166632230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).