2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide

C18H18N8O2 — CID 175139441

IUPAC2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide
SMILESNC(=O)Cc1cc(-c2ccccc2)n(CCn2cnc3c(=O)[nH]c(N)nc32)n1
InChIInChI=1S/C18H18N8O2/c19-14(27)9-12-8-13(11-4-2-1-3-5-11)26(24-12)7-6-25-10-21-15-16(25)22-18(20)23-17(15)28/h1-5,8,10H,6-7,9H2,(H2,19,27)(H3,20,22,23,28)
InChIKeyBLJFKNCWDFZZHL-UHFFFAOYSA-N
MW378.40 g/mol
LogP0.29
Rot. Bonds6

About 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide

2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide (PubChem CID 175139441) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide
PubChem CID175139441
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide
SMILESNC(=O)Cc1cc(-c2ccccc2)n(CCn2cnc3c(=O)[nH]c(N)nc32)n1
InChIInChI=1S/C18H18N8O2/c19-14(27)9-12-8-13(11-4-2-1-3-5-11)26(24-12)7-6-25-10-21-15-16(25)22-18(20)23-17(15)28/h1-5,8,10H,6-7,9H2,(H2,19,27)(H3,20,22,23,28)
InChIKeyBLJFKNCWDFZZHL-UHFFFAOYSA-N
XLogP0.29
TPSA150.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[2-oxo-2-(2-phenylimidazol-1-yl)ethyl]-1H-purin-6-one
CID 135666008
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide (CID 175139441) is 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide is NC(=O)Cc1cc(-c2ccccc2)n(CCn2cnc3c(=O)[nH]c(N)nc32)n1.
What is the InChIKey of 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide?
The InChIKey is BLJFKNCWDFZZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c19-14(27)9-12-8-13(11-4-2-1-3-5-11)26(24-12)7-6-25-10-21-15-16(25)22-18(20)23-17(15)28/h1-5,8,10H,6-7,9H2,(H2,19,27)(H3,20,22,23,28).
What are the key properties of 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide?
2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide has a molecular weight of 378.40 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide is sourced from PubChem (CID 175139441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).