N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide

C26H25N7O3 — CID 135881016

IUPACN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N7O3/c1-15-6-5-7-21(17(15)3)32-24-20(14-27-32)25(35)30-26(29-24)33-22(12-16(2)31-33)28-23(34)13-18-8-10-19(36-4)11-9-18/h5-12,14H,13H2,1-4H3,(H,28,34)(H,29,30,35)
InChIKeySFMDHTXAHQYKRI-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.41
Rot. Bonds6

About N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 135881016) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID135881016
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC NameN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)cc1
InChIInChI=1S/C26H25N7O3/c1-15-6-5-7-21(17(15)3)32-24-20(14-27-32)25(35)30-26(29-24)33-22(12-16(2)31-33)28-23(34)13-18-8-10-19(36-4)11-9-18/h5-12,14H,13H2,1-4H3,(H,28,34)(H,29,30,35)
InChIKeySFMDHTXAHQYKRI-UHFFFAOYSA-N
XLogP3.41
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (CID 135881016) is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is SFMDHTXAHQYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-15-6-5-7-21(17(15)3)32-24-20(14-27-32)25(35)30-26(29-24)33-22(12-16(2)31-33)28-23(34)13-18-8-10-19(36-4)11-9-18/h5-12,14H,13H2,1-4H3,(H,28,34)(H,29,30,35).
What are the key properties of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 483.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135881016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).