2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide

C23H27N7O4S — CID 173493225

IUPAC2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide
SMILESCCCOCCNC(=O)C1=CCC(c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)S1
InChIInChI=1S/C23H27N7O4S/c1-2-8-34-9-7-24-22(32)18-6-5-17(35-18)15-11-19(26-14-3-4-14)30-20(27-15)13(12-25-30)10-16-21(31)29-23(33)28-16/h6,10-12,14,17,31H,2-5,7-9H2,1H3,(H,24,32)(H2,28,29,33)/b13-10?,26-19+
InChIKeyXQKMSUQTJLNJJT-AGBPTMCLSA-N
MW497.58 g/mol
LogP0.67
Rot. Bonds9

About 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide

2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide (PubChem CID 173493225) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide
PubChem CID173493225
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide
SMILESCCCOCCNC(=O)C1=CCC(c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)S1
InChIInChI=1S/C23H27N7O4S/c1-2-8-34-9-7-24-22(32)18-6-5-17(35-18)15-11-19(26-14-3-4-14)30-20(27-15)13(12-25-30)10-16-21(31)29-23(33)28-16/h6,10-12,14,17,31H,2-5,7-9H2,1H3,(H,24,32)(H2,28,29,33)/b13-10?,26-19+
InChIKeyXQKMSUQTJLNJJT-AGBPTMCLSA-N
XLogP0.67
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide (CID 173493225) is 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide is CCCOCCNC(=O)C1=CCC(c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)S1.
What is the InChIKey of 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is XQKMSUQTJLNJJT-AGBPTMCLSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-2-8-34-9-7-24-22(32)18-6-5-17(35-18)15-11-19(26-14-3-4-14)30-20(27-15)13(12-25-30)10-16-21(31)29-23(33)28-16/h6,10-12,14,17,31H,2-5,7-9H2,1H3,(H,24,32)(H2,28,29,33)/b13-10?,26-19+.
What are the key properties of 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide?
2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-propoxyethyl)-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 173493225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).