5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one

C27H26N8O — CID 169300425

IUPAC5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(c1ccc(-n2cnc3c(N)ncnc32)cc1)N1CCc2nn(C)c(Cc3ccccc3)c2C1=O
InChIInChI=1S/C27H26N8O/c1-17(19-8-10-20(11-9-19)35-16-31-24-25(28)29-15-30-26(24)35)34-13-12-21-23(27(34)36)22(33(2)32-21)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H2,28,29,30)
InChIKeyXOCWGTCXVFGMNB-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.48
Rot. Bonds5

About 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one

5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one (PubChem CID 169300425) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
PubChem CID169300425
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESCC(c1ccc(-n2cnc3c(N)ncnc32)cc1)N1CCc2nn(C)c(Cc3ccccc3)c2C1=O
InChIInChI=1S/C27H26N8O/c1-17(19-8-10-20(11-9-19)35-16-31-24-25(28)29-15-30-26(24)35)34-13-12-21-23(27(34)36)22(33(2)32-21)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H2,28,29,30)
InChIKeyXOCWGTCXVFGMNB-UHFFFAOYSA-N
XLogP3.48
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one (CID 169300425) is 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one is CC(c1ccc(-n2cnc3c(N)ncnc32)cc1)N1CCc2nn(C)c(Cc3ccccc3)c2C1=O.
What is the InChIKey of 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The InChIKey is XOCWGTCXVFGMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-17(19-8-10-20(11-9-19)35-16-31-24-25(28)29-15-30-26(24)35)34-13-12-21-23(27(34)36)22(33(2)32-21)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H2,28,29,30).
What are the key properties of 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one has a molecular weight of 478.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 169300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).