3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine

C15H22N6O2S — CID 78324435

IUPAC3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)NCC2CC2)C1
InChIInChI=1S/C15H22N6O2S/c1-21(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)20-24(22,23)19-8-10-2-3-10/h4-5,9-12,19-20H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyXSCAVBSLPOAFRG-UHFFFAOYSA-N
MW350.45 g/mol
LogP0.76
Rot. Bonds7

About 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine

3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine (PubChem CID 78324435) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine
PubChem CID78324435
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC Name3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)NCC2CC2)C1
InChIInChI=1S/C15H22N6O2S/c1-21(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)20-24(22,23)19-8-10-2-3-10/h4-5,9-12,19-20H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyXSCAVBSLPOAFRG-UHFFFAOYSA-N
XLogP0.76
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine?
The IUPAC name of 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine (CID 78324435) is 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)NCC2CC2)C1.
What is the InChIKey of 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine?
The InChIKey is XSCAVBSLPOAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-21(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)20-24(22,23)19-8-10-2-3-10/h4-5,9-12,19-20H,2-3,6-8H2,1H3,(H,16,17,18).
What are the key properties of 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine?
3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine has a molecular weight of 350.45 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethylsulfamoyl)-1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 78324435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).