N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H23FN4O2S — CID 118868867

IUPACN-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)CCCCF)C1
InChIInChI=1S/C16H23FN4O2S/c1-21(16-14-4-6-18-15(14)19-11-20-16)13-8-12(9-13)10-24(22,23)7-3-2-5-17/h4,6,11-13H,2-3,5,7-10H2,1H3,(H,18,19,20)
InChIKeyFLPGRFLJPKNKQT-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.34
Rot. Bonds8

About N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868867) has the molecular formula C16H23FN4O2S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868867
Molecular FormulaC16H23FN4O2S
Molecular Weight354.45 g/mol
Exact Mass354.15
IUPAC NameN-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)CCCCF)C1
InChIInChI=1S/C16H23FN4O2S/c1-21(16-14-4-6-18-15(14)19-11-20-16)13-8-12(9-13)10-24(22,23)7-3-2-5-17/h4,6,11-13H,2-3,5,7-10H2,1H3,(H,18,19,20)
InChIKeyFLPGRFLJPKNKQT-UHFFFAOYSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533352
N-butyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868847
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045
N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158116906
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
N-methyl-N-[3-[[4-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868975
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868843
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-methyl-N-[3-(1,3-oxazinan-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 149219841
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868867) is N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)CCCCF)C1.
What is the InChIKey of N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FLPGRFLJPKNKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S/c1-21(16-14-4-6-18-15(14)19-11-20-16)13-8-12(9-13)10-24(22,23)7-3-2-5-17/h4,6,11-13H,2-3,5,7-10H2,1H3,(H,18,19,20).
What are the key properties of N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 354.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).