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

C18H24F3N5OS — CID 139502284

IUPACN-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H24F3N5OS/c1-25(17-15-2-5-22-16(15)23-11-24-17)14-8-12(9-14)10-28(27)26-6-3-13(4-7-26)18(19,20)21/h2,5,11-14H,3-4,6-10H2,1H3,(H,22,23,24)
InChIKeyLONRMEBFXUNLDF-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds5

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

N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502284) has the molecular formula C18H24F3N5OS and a molecular weight of 415.49 g/mol. Its IUPAC name is N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139502284
Molecular FormulaC18H24F3N5OS
Molecular Weight415.49 g/mol
Exact Mass415.17
IUPAC NameN-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H24F3N5OS/c1-25(17-15-2-5-22-16(15)23-11-24-17)14-8-12(9-14)10-28(27)26-6-3-13(4-7-26)18(19,20)21/h2,5,11-14H,3-4,6-10H2,1H3,(H,22,23,24)
InChIKeyLONRMEBFXUNLDF-UHFFFAOYSA-N
XLogP3.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(2-methoxyethoxy)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502704
N-methyl-N-[3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfinylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502685
N-[3-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfinylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502677
cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
CID 139502440
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045
N-methyl-N-[3-[[4-(trifluoromethyl)-3-pyridinyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868975
N-[3-[(1-cyclobutylazetidin-3-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868822

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502284) is N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)N2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LONRMEBFXUNLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5OS/c1-25(17-15-2-5-22-16(15)23-11-24-17)14-8-12(9-14)10-28(27)26-6-3-13(4-7-26)18(19,20)21/h2,5,11-14H,3-4,6-10H2,1H3,(H,22,23,24).
What are the key properties of N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 415.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[4-(trifluoromethyl)piperidin-1-yl]sulfinylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).