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

C18H24F3N5O2S — CID 118868783

IUPACN-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C18H24F3N5O2S/c1-25(17-15-4-5-22-16(15)23-11-24-17)14-7-12(8-14)10-29(27,28)26-6-2-3-13(9-26)18(19,20)21/h4-5,11-14H,2-3,6-10H2,1H3,(H,22,23,24)
InChIKeyAJSTYWNQMVMSLL-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.78
Rot. Bonds5

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

N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868783) has the molecular formula C18H24F3N5O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868783
Molecular FormulaC18H24F3N5O2S
Molecular Weight431.48 g/mol
Exact Mass431.16
IUPAC NameN-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C18H24F3N5O2S/c1-25(17-15-4-5-22-16(15)23-11-24-17)14-7-12(8-14)10-29(27,28)26-6-2-3-13(9-26)18(19,20)21/h4-5,11-14H,2-3,6-10H2,1H3,(H,22,23,24)
InChIKeyAJSTYWNQMVMSLL-UHFFFAOYSA-N
XLogP2.78
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868783) is N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)C1.
What is the InChIKey of N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AJSTYWNQMVMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2S/c1-25(17-15-4-5-22-16(15)23-11-24-17)14-7-12(8-14)10-29(27,28)26-6-2-3-13(9-26)18(19,20)21/h4-5,11-14H,2-3,6-10H2,1H3,(H,22,23,24).
What are the key properties of N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 431.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).