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

C25H24N8O — CID 169300432

IUPACN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NCc2ccc(-n3cnc4c(N)ncnc43)cc2)c1Cc1ccccc1
InChIInChI=1S/C25H24N8O/c1-2-33-21(12-17-6-4-3-5-7-17)20(14-31-33)25(34)27-13-18-8-10-19(11-9-18)32-16-30-22-23(26)28-15-29-24(22)32/h3-11,14-16H,2,12-13H2,1H3,(H,27,34)(H2,26,28,29)
InChIKeyNKJUONLBVYNPGO-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.13
Rot. Bonds7

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

N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide (PubChem CID 169300432) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide
PubChem CID169300432
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC NameN-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NCc2ccc(-n3cnc4c(N)ncnc43)cc2)c1Cc1ccccc1
InChIInChI=1S/C25H24N8O/c1-2-33-21(12-17-6-4-3-5-7-17)20(14-31-33)25(34)27-13-18-8-10-19(11-9-18)32-16-30-22-23(26)28-15-29-24(22)32/h3-11,14-16H,2,12-13H2,1H3,(H,27,34)(H2,26,28,29)
InChIKeyNKJUONLBVYNPGO-UHFFFAOYSA-N
XLogP3.13
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 169300445
N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-3-benzylimidazole-4-carboxamide
CID 170040609
N-benzyl-4-chloro-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 59854949
3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
CID 170040091
5-[1-[4-(6-aminopurin-9-yl)phenyl]ethyl]-3-benzyl-2-methyl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
CID 169300425
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78902698
3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
5-benzyl-1-methyl-N-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methyl]pyrazole-4-carboxamide
CID 166341062
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
1-benzyl-N-[[4-(ethoxymethyl)phenyl]methyl]-5-ethylpyrazole-4-carboxamide
CID 78872826
N-[[4-(6-aminopurin-9-yl)cyclohepta-2,4-dien-6-yn-1-yl]methyl]-5-benzyl-3-chloro-1-methylpyrazole-4-carboxamide
CID 170040705

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide (CID 169300432) is N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide is CCn1ncc(C(=O)NCc2ccc(-n3cnc4c(N)ncnc43)cc2)c1Cc1ccccc1.
What is the InChIKey of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide?
The InChIKey is NKJUONLBVYNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c1-2-33-21(12-17-6-4-3-5-7-17)20(14-31-33)25(34)27-13-18-8-10-19(11-9-18)32-16-30-22-23(26)28-15-29-24(22)32/h3-11,14-16H,2,12-13H2,1H3,(H,27,34)(H2,26,28,29).
What are the key properties of N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide?
N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-aminopurin-9-yl)phenyl]methyl]-5-benzyl-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 169300432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).