N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H26FN5O2S — CID 118868744

IUPACN-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(CF)CC2)C1
InChIInChI=1S/C18H26FN5O2S/c1-23(18-16-2-5-20-17(16)21-12-22-18)15-8-14(9-15)11-27(25,26)24-6-3-13(10-19)4-7-24/h2,5,12-15H,3-4,6-11H2,1H3,(H,20,21,22)
InChIKeyGJVBDBDAEXZQHK-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.18
Rot. Bonds6

About N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868744) has the molecular formula C18H26FN5O2S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868744
Molecular FormulaC18H26FN5O2S
Molecular Weight395.50 g/mol
Exact Mass395.18
IUPAC NameN-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(CF)CC2)C1
InChIInChI=1S/C18H26FN5O2S/c1-23(18-16-2-5-20-17(16)21-12-22-18)15-8-14(9-15)11-27(25,26)24-6-3-13(10-19)4-7-24/h2,5,12-15H,3-4,6-11H2,1H3,(H,20,21,22)
InChIKeyGJVBDBDAEXZQHK-UHFFFAOYSA-N
XLogP2.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868744) is N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(CF)CC2)C1.
What is the InChIKey of N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GJVBDBDAEXZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2S/c1-23(18-16-2-5-20-17(16)21-12-22-18)15-8-14(9-15)11-27(25,26)24-6-3-13(10-19)4-7-24/h2,5,12-15H,3-4,6-11H2,1H3,(H,20,21,22).
What are the key properties of N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(fluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).