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

C16H24N4O2S — CID 78320048

IUPACN-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)
InChIKeyMWMGOQSAHFDXOV-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.39
Rot. Bonds7

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

N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 78320048) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID78320048
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)
InChIKeyMWMGOQSAHFDXOV-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 78320048) is N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MWMGOQSAHFDXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19).
What are the key properties of N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 336.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 78320048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).