4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine

C15H21N7O2S — CID 78324744

IUPAC4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N(C)CCC#N)C1
InChIInChI=1S/C15H21N7O2S/c1-21(7-3-5-16)25(23,24)20-11-8-12(9-11)22(2)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,20H,3,7-9H2,1-2H3,(H,17,18,19)
InChIKeyDEHYPSUOIGFPDG-UHFFFAOYSA-N
MW363.45 g/mol
LogP0.60
Rot. Bonds7

About 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine

4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 78324744) has the molecular formula C15H21N7O2S and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID78324744
Molecular FormulaC15H21N7O2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Name4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N(C)CCC#N)C1
InChIInChI=1S/C15H21N7O2S/c1-21(7-3-5-16)25(23,24)20-11-8-12(9-11)22(2)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,20H,3,7-9H2,1-2H3,(H,17,18,19)
InChIKeyDEHYPSUOIGFPDG-UHFFFAOYSA-N
XLogP0.60
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine (CID 78324744) is 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N(C)CCC#N)C1.
What is the InChIKey of 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is DEHYPSUOIGFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2S/c1-21(7-3-5-16)25(23,24)20-11-8-12(9-11)22(2)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,20H,3,7-9H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine?
4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 363.45 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]cyclobutyl]-methylamino]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 78324744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).