2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide

C23H31N5O3 — CID 53003826

IUPAC2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCCC(C)C
InChIInChI=1S/C23H31N5O3/c1-5-28-21-20(17(4)25-28)27(15-19(29)24-13-11-16(2)3)23(31)26(22(21)30)14-12-18-9-7-6-8-10-18/h6-10,16H,5,11-15H2,1-4H3,(H,24,29)
InChIKeyNDQBUDWOPQUAKZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.09
Rot. Bonds9

About 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide

2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 53003826) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID53003826
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCCC(C)C
InChIInChI=1S/C23H31N5O3/c1-5-28-21-20(17(4)25-28)27(15-19(29)24-13-11-16(2)3)23(31)26(22(21)30)14-12-18-9-7-6-8-10-18/h6-10,16H,5,11-15H2,1-4H3,(H,24,29)
InChIKeyNDQBUDWOPQUAKZ-UHFFFAOYSA-N
XLogP2.09
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53050810
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-methylbutyl)acetamide
CID 51046610
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214
N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043192
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-methylbutyl)propanamide
CID 16573526
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043191
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050880
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 95063449

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide (CID 53003826) is 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide is CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCCC(C)C.
What is the InChIKey of 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is NDQBUDWOPQUAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-28-21-20(17(4)25-28)27(15-19(29)24-13-11-16(2)3)23(31)26(22(21)30)14-12-18-9-7-6-8-10-18/h6-10,16H,5,11-15H2,1-4H3,(H,24,29).
What are the key properties of 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide?
2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 53003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).