3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C20H19N5O3S — CID 70649115

IUPAC3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
InChIInChI=1S/C20H19N5O3S/c1-21-29(26,27)16-5-3-4-14(10-16)25-20-18-17(11-22-19(18)23-12-24-20)13-6-8-15(28-2)9-7-13/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyYJPQMIQMTGFJMV-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.29
Rot. Bonds6

About 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 70649115) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID70649115
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
InChIInChI=1S/C20H19N5O3S/c1-21-29(26,27)16-5-3-4-14(10-16)25-20-18-17(11-22-19(18)23-12-24-20)13-6-8-15(28-2)9-7-13/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyYJPQMIQMTGFJMV-UHFFFAOYSA-N
XLogP3.29
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 70649115) is 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is YJPQMIQMTGFJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-21-29(26,27)16-5-3-4-14(10-16)25-20-18-17(11-22-19(18)23-12-24-20)13-6-8-15(28-2)9-7-13/h3-12,21H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70649115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).