N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide

C23H23N5O2S — CID 42391931

IUPACN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21
InChIInChI=1S/C23H23N5O2S/c1-16-7-3-4-8-17(16)14-27-15-25-21-19(23(27)30)13-26-28(21)12-11-24-22(29)18-9-5-6-10-20(18)31-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29)
InChIKeyQSIVIBFHGFSISN-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.10
Rot. Bonds7

About N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide

N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide (PubChem CID 42391931) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
PubChem CID42391931
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21
InChIInChI=1S/C23H23N5O2S/c1-16-7-3-4-8-17(16)14-27-15-25-21-19(23(27)30)13-26-28(21)12-11-24-22(29)18-9-5-6-10-20(18)31-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29)
InChIKeyQSIVIBFHGFSISN-UHFFFAOYSA-N
XLogP3.10
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391847
2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391806
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
CID 42391816
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42391888
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-oxochromen-2-yl)acetamide
CID 42391938

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide (CID 42391931) is N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21.
What is the InChIKey of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide?
The InChIKey is QSIVIBFHGFSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-16-7-3-4-8-17(16)14-27-15-25-21-19(23(27)30)13-26-28(21)12-11-24-22(29)18-9-5-6-10-20(18)31-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide?
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide has a molecular weight of 433.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 42391931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).