N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide

C25H24N8O — CID 169300445

IUPACN-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(C)c1Cc1ccccc1)c1ccc(-n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C25H24N8O/c1-16(31-25(34)20-13-30-32(2)21(20)12-17-6-4-3-5-7-17)18-8-10-19(11-9-18)33-15-29-22-23(26)27-14-28-24(22)33/h3-11,13-16H,12H2,1-2H3,(H,31,34)(H2,26,27,28)
InChIKeyZLWGITKSKRRJDP-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.21
Rot. Bonds6

About N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide

N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide (PubChem CID 169300445) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
PubChem CID169300445
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC NameN-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(C)c1Cc1ccccc1)c1ccc(-n2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C25H24N8O/c1-16(31-25(34)20-13-30-32(2)21(20)12-17-6-4-3-5-7-17)18-8-10-19(11-9-18)33-15-29-22-23(26)27-14-28-24(22)33/h3-11,13-16H,12H2,1-2H3,(H,31,34)(H2,26,27,28)
InChIKeyZLWGITKSKRRJDP-UHFFFAOYSA-N
XLogP3.21
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide (CID 169300445) is N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide is CC(NC(=O)c1cnn(C)c1Cc1ccccc1)c1ccc(-n2cnc3c(N)ncnc32)cc1.
What is the InChIKey of N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
The InChIKey is ZLWGITKSKRRJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c1-16(31-25(34)20-13-30-32(2)21(20)12-17-6-4-3-5-7-17)18-8-10-19(11-9-18)33-15-29-22-23(26)27-14-28-24(22)33/h3-11,13-16H,12H2,1-2H3,(H,31,34)(H2,26,27,28).
What are the key properties of N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide?
N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 169300445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).