3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C19H17N5O3S — CID 70649136

IUPAC3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIInChI=1S/C19H17N5O3S/c1-20-28(26,27)15-4-2-3-13(9-15)23-18-16-10-17(24-19(16)22-11-21-18)12-5-7-14(25)8-6-12/h2-11,20,25H,1H3,(H2,21,22,23,24)
InChIKeyDABNWVFIPGBOEE-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.98
Rot. Bonds5

About 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 70649136) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID70649136
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIInChI=1S/C19H17N5O3S/c1-20-28(26,27)15-4-2-3-13(9-15)23-18-16-10-17(24-19(16)22-11-21-18)12-5-7-14(25)8-6-12/h2-11,20,25H,1H3,(H2,21,22,23,24)
InChIKeyDABNWVFIPGBOEE-UHFFFAOYSA-N
XLogP2.98
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 70649136) is 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1.
What is the InChIKey of 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is DABNWVFIPGBOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-20-28(26,27)15-4-2-3-13(9-15)23-18-16-10-17(24-19(16)22-11-21-18)12-5-7-14(25)8-6-12/h2-11,20,25H,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 395.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70649136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).