1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C19H21N5O3S — CID 167308836

IUPAC1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(S(C)=O)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIInChI=1S/C19H21N5O3S/c1-4-10-23-17(25)13-11-20-18(28(3)27)22-16(13)24(23)14-7-6-12-8-9-19(26,5-2)15(12)21-14/h4,6-7,11,26H,1,5,8-10H2,2-3H3
InChIKeyJOPQDXJYYDOBGL-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.44
Rot. Bonds5

About 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167308836) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167308836
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(S(C)=O)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIInChI=1S/C19H21N5O3S/c1-4-10-23-17(25)13-11-20-18(28(3)27)22-16(13)24(23)14-7-6-12-8-9-19(26,5-2)15(12)21-14/h4,6-7,11,26H,1,5,8-10H2,2-3H3
InChIKeyJOPQDXJYYDOBGL-UHFFFAOYSA-N
XLogP1.44
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167308836) is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(S(C)=O)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.
What is the InChIKey of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is JOPQDXJYYDOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-10-23-17(25)13-11-20-18(28(3)27)22-16(13)24(23)14-7-6-12-8-9-19(26,5-2)15(12)21-14/h4,6-7,11,26H,1,5,8-10H2,2-3H3.
What are the key properties of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 399.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-methylsulfinyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167308836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).