3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C25H26N4O3S — CID 53209590

IUPAC3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C25H26N4O3S/c1-4-29-23-22(17(2)27-29)26-25(28(24(23)31)13-12-18-8-6-5-7-9-18)33-16-20-14-19(15-30)10-11-21(20)32-3/h5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyIELGZDULCALUPV-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.28
Rot. Bonds9

About 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 53209590) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID53209590
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C25H26N4O3S/c1-4-29-23-22(17(2)27-29)26-25(28(24(23)31)13-12-18-8-6-5-7-9-18)33-16-20-14-19(15-30)10-11-21(20)32-3/h5-11,14-15H,4,12-13,16H2,1-3H3
InChIKeyIELGZDULCALUPV-UHFFFAOYSA-N
XLogP4.28
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 53209590) is 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde is CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is IELGZDULCALUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-29-23-22(17(2)27-29)26-25(28(24(23)31)13-12-18-8-6-5-7-9-18)33-16-20-14-19(15-30)10-11-21(20)32-3/h5-11,14-15H,4,12-13,16H2,1-3H3.
What are the key properties of 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 462.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 53209590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).