N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C23H23N9O4 — CID 45497695

IUPACN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)n(C)c1=O
InChIInChI=1S/C23H23N9O4/c1-28-20-18(22(35)29(2)23(28)36)30(13-26-20)12-17(33)24-8-9-32-19-16(10-27-32)21(34)31(14-25-19)11-15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,33)
InChIKeyYDCJAMGKZXUOJW-UHFFFAOYSA-N
MW489.50 g/mol
LogP-0.80
Rot. Bonds7

About N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 45497695) has the molecular formula C23H23N9O4 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID45497695
Molecular FormulaC23H23N9O4
Molecular Weight489.50 g/mol
Exact Mass489.19
IUPAC NameN-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)n(C)c1=O
InChIInChI=1S/C23H23N9O4/c1-28-20-18(22(35)29(2)23(28)36)30(13-26-20)12-17(33)24-8-9-32-19-16(10-27-32)21(34)31(14-25-19)11-15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,33)
InChIKeyYDCJAMGKZXUOJW-UHFFFAOYSA-N
XLogP-0.80
TPSA143.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 41232010
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 41232649
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
CID 41231760
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 41231862
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
2-(4-chlorophenyl)-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908716

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 45497695) is N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)n(C)c1=O.
What is the InChIKey of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is YDCJAMGKZXUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O4/c1-28-20-18(22(35)29(2)23(28)36)30(13-26-20)12-17(33)24-8-9-32-19-16(10-27-32)21(34)31(14-25-19)11-15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,33).
What are the key properties of N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 489.50 g/mol, XLogP of -0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 45497695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).