5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one

C23H27N7O3 — CID 135505670

IUPAC5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3nccn3C)nc2c(=O)[nH]1
InChIInChI=1S/C23H27N7O3/c1-5-7-10-33-23-16(11-15(12-25-23)14(3)31)21-26-19-17(6-2)30(28-20(19)22(32)27-21)13-18-24-8-9-29(18)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,26,27,32)
InChIKeyKXBOKGPWEVCLQK-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.91
Rot. Bonds9

About 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135505670) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135505670
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3nccn3C)nc2c(=O)[nH]1
InChIInChI=1S/C23H27N7O3/c1-5-7-10-33-23-16(11-15(12-25-23)14(3)31)21-26-19-17(6-2)30(28-20(19)22(32)27-21)13-18-24-8-9-29(18)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,26,27,32)
InChIKeyKXBOKGPWEVCLQK-UHFFFAOYSA-N
XLogP2.91
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidine-1-carbonyl)-N-[2-[3-(2-fluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378843
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[2-(2-fluoro-ethoxy)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666030
4-(azetidine-1-carbonyl)-N-[2-[2-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414845
5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381454
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-(1-ethyl-3-azetidinyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135427992
5-(5-acetyl-2-propoxypyridin-3-yl)-3-ethyl-2-(1-methylazetidin-3-yl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135438524
2-(azetidin-3-yl)-5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135438525
5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-[2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135487696
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(3-azetidinyl)-3-ethyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135489339
5-(2-butoxy-5-acetylpyridin-3-yl)-3-ethyl-2-(1-ethylpiperidin-4-yl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135491781
5-(5-acetyl-2-propoxy-3-pyridinyl)-2-(3-azetidinyl)-3-propyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135491934

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135505670) is 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3nccn3C)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KXBOKGPWEVCLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-5-7-10-33-23-16(11-15(12-25-23)14(3)31)21-26-19-17(6-2)30(28-20(19)22(32)27-21)13-18-24-8-9-29(18)4/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,26,27,32).
What are the key properties of 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 449.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-[(1-methylimidazol-2-yl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135505670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).