N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H18F3N5O2S — CID 118868911

IUPACN-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H18F3N5O2S/c1-26(17-14-4-5-22-16(14)24-10-25-17)12-6-11(7-12)9-29(27,28)13-2-3-15(23-8-13)18(19,20)21/h2-5,8,10-12H,6-7,9H2,1H3,(H,22,24,25)
InChIKeyPYTYUNMFVXMLHB-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.06
Rot. Bonds5

About N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868911) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868911
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C18H18F3N5O2S/c1-26(17-14-4-5-22-16(14)24-10-25-17)12-6-11(7-12)9-29(27,28)13-2-3-15(23-8-13)18(19,20)21/h2-5,8,10-12H,6-7,9H2,1H3,(H,22,24,25)
InChIKeyPYTYUNMFVXMLHB-UHFFFAOYSA-N
XLogP3.06
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868911) is N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PYTYUNMFVXMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-26(17-14-4-5-22-16(14)24-10-25-17)12-6-11(7-12)9-29(27,28)13-2-3-15(23-8-13)18(19,20)21/h2-5,8,10-12H,6-7,9H2,1H3,(H,22,24,25).
What are the key properties of N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).