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

C20H22F3N5O2S — CID 22282891

IUPACN-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22F3N5O2S/c1-13-8-10-28(31(29,30)15-5-3-14(4-6-15)20(21,22)23)11-17(13)27(2)19-16-7-9-24-18(16)25-12-26-19/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyCKUHWFYIKOTOGY-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.51
Rot. Bonds4

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

N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 22282891) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID22282891
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22F3N5O2S/c1-13-8-10-28(31(29,30)15-5-3-14(4-6-15)20(21,22)23)11-17(13)27(2)19-16-7-9-24-18(16)25-12-26-19/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyCKUHWFYIKOTOGY-UHFFFAOYSA-N
XLogP3.51
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 22282891) is N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CKUHWFYIKOTOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-13-8-10-28(31(29,30)15-5-3-14(4-6-15)20(21,22)23)11-17(13)27(2)19-16-7-9-24-18(16)25-12-26-19/h3-7,9,12-13,17H,8,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 453.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).