propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

C17H18N4O3S — CID 1445469

IUPACpropan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOc1ccc(-n2ncc3c(SCC(=O)OC(C)C)ncnc32)cc1
InChIInChI=1S/C17H18N4O3S/c1-11(2)24-15(22)9-25-17-14-8-20-21(16(14)18-10-19-17)12-4-6-13(23-3)7-5-12/h4-8,10-11H,9H2,1-3H3
InChIKeySJUKOOQOAWOBRT-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.87
Rot. Bonds6

About propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 1445469) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID1445469
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namepropan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOc1ccc(-n2ncc3c(SCC(=O)OC(C)C)ncnc32)cc1
InChIInChI=1S/C17H18N4O3S/c1-11(2)24-15(22)9-25-17-14-8-20-21(16(14)18-10-19-17)12-4-6-13(23-3)7-5-12/h4-8,10-11H,9H2,1-3H3
InChIKeySJUKOOQOAWOBRT-UHFFFAOYSA-N
XLogP2.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (CID 1445469) is propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is COc1ccc(-n2ncc3c(SCC(=O)OC(C)C)ncnc32)cc1.
What is the InChIKey of propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is SJUKOOQOAWOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11(2)24-15(22)9-25-17-14-8-20-21(16(14)18-10-19-17)12-4-6-13(23-3)7-5-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 358.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 1445469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).