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

C20H22N4O4S — CID 123803331

IUPAC3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2cc(C=CC(N)=O)c3c(OCC(C)C)ncnc32)cc1
InChIInChI=1S/C20H22N4O4S/c1-13(2)11-28-20-18-15(6-9-17(21)25)10-24(19(18)22-12-23-20)29(26,27)16-7-4-14(3)5-8-16/h4-10,12-13H,11H2,1-3H3,(H2,21,25)
InChIKeyWUKHSIAMNZEQQP-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.51
Rot. Bonds7

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

3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 123803331) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID123803331
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2cc(C=CC(N)=O)c3c(OCC(C)C)ncnc32)cc1
InChIInChI=1S/C20H22N4O4S/c1-13(2)11-28-20-18-15(6-9-17(21)25)10-24(19(18)22-12-23-20)29(26,27)16-7-4-14(3)5-8-16/h4-10,12-13H,11H2,1-3H3,(H2,21,25)
InChIKeyWUKHSIAMNZEQQP-UHFFFAOYSA-N
XLogP2.51
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-enamide?
The IUPAC name of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 123803331) is 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)n2cc(C=CC(N)=O)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-enamide?
The InChIKey is WUKHSIAMNZEQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13(2)11-28-20-18-15(6-9-17(21)25)10-24(19(18)22-12-23-20)29(26,27)16-7-4-14(3)5-8-16/h4-10,12-13H,11H2,1-3H3,(H2,21,25).
What are the key properties of 3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 414.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 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-enamide is sourced from PubChem (CID 123803331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).