6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C26H23N5O2S — CID 135623575

IUPAC6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H23N5O2S/c1-17-13-21(18(2)30(17)15-19-9-5-3-6-10-19)23(32)16-34-26-28-24-22(25(33)29-26)14-27-31(24)20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H,28,29,33)
InChIKeyAANRTIYYOQPWOC-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.55
Rot. Bonds7

About 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135623575) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135623575
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H23N5O2S/c1-17-13-21(18(2)30(17)15-19-9-5-3-6-10-19)23(32)16-34-26-28-24-22(25(33)29-26)14-27-31(24)20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H,28,29,33)
InChIKeyAANRTIYYOQPWOC-UHFFFAOYSA-N
XLogP4.55
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135623575) is 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)n1Cc1ccccc1.
What is the InChIKey of 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AANRTIYYOQPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-13-21(18(2)30(17)15-19-9-5-3-6-10-19)23(32)16-34-26-28-24-22(25(33)29-26)14-27-31(24)20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H,28,29,33).
What are the key properties of 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 469.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135623575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).