3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile

C20H20N4O3S — CID 123204549

IUPAC3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C=CC#N)c3c(OCC(C)C)ncnc32)cc1
InChIInChI=1S/C20H20N4O3S/c1-14(2)12-27-20-18-16(5-4-10-21)11-24(19(18)22-13-23-20)28(25,26)17-8-6-15(3)7-9-17/h4-9,11,13-14H,12H2,1-3H3
InChIKeyHWFGTEATFCKOAC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.55
Rot. Bonds6

About 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile

3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 123204549) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
PubChem CID123204549
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C=CC#N)c3c(OCC(C)C)ncnc32)cc1
InChIInChI=1S/C20H20N4O3S/c1-14(2)12-27-20-18-16(5-4-10-21)11-24(19(18)22-13-23-20)28(25,26)17-8-6-15(3)7-9-17/h4-9,11,13-14H,12H2,1-3H3
InChIKeyHWFGTEATFCKOAC-UHFFFAOYSA-N
XLogP3.55
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile (CID 123204549) is 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)n2cc(C=CC#N)c3c(OCC(C)C)ncnc32)cc1.
What is the InChIKey of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is HWFGTEATFCKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14(2)12-27-20-18-16(5-4-10-21)11-24(19(18)22-13-23-20)28(25,26)17-8-6-15(3)7-9-17/h4-9,11,13-14H,12H2,1-3H3.
What are the key properties of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile?
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile has a molecular weight of 396.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 123204549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).