N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C17H21N5O2S — CID 67995748

IUPACN-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1
InChIInChI=1S/C17H21N5O2S/c1-11(2)7-12-9-19-16-15(12)17(21-10-20-16)22-13-5-4-6-14(8-13)25(23,24)18-3/h4-6,8-11,18H,7H2,1-3H3,(H2,19,20,21,22)
InChIKeyARMYNGCDLOKDLO-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.81
Rot. Bonds6

About N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67995748) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67995748
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1
InChIInChI=1S/C17H21N5O2S/c1-11(2)7-12-9-19-16-15(12)17(21-10-20-16)22-13-5-4-6-14(8-13)25(23,24)18-3/h4-6,8-11,18H,7H2,1-3H3,(H2,19,20,21,22)
InChIKeyARMYNGCDLOKDLO-UHFFFAOYSA-N
XLogP2.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67995748) is N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1.
What is the InChIKey of N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ARMYNGCDLOKDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11(2)7-12-9-19-16-15(12)17(21-10-20-16)22-13-5-4-6-14(8-13)25(23,24)18-3/h4-6,8-11,18H,7H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 359.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67995748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).