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N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H23F3N4O2S — CID 158116906

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC2(CC(CS(=O)(=O)CCC(F)(F)F)C2)C1
InChIInChI=1S/C18H23F3N4O2S/c1-25(16-14-2-4-22-15(14)23-11-24-16)13-8-17(9-13)6-12(7-17)10-28(26,27)5-3-18(19,20)21/h2,4,11-13H,3,5-10H2,1H3,(H,22,23,24)
InChIKeyFRCVMFGNULTFEU-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.32
Rot. Bonds6

About N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158116906) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID158116906
Molecular FormulaC18H23F3N4O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC NameN-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC2(CC(CS(=O)(=O)CCC(F)(F)F)C2)C1
InChIInChI=1S/C18H23F3N4O2S/c1-25(16-14-2-4-22-15(14)23-11-24-16)13-8-17(9-13)6-12(7-17)10-28(26,27)5-3-18(19,20)21/h2,4,11-13H,3,5-10H2,1H3,(H,22,23,24)
InChIKeyFRCVMFGNULTFEU-UHFFFAOYSA-N
XLogP3.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158116906) is N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC2(CC(CS(=O)(=O)CCC(F)(F)F)C2)C1.
What is the InChIKey of N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FRCVMFGNULTFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-25(16-14-2-4-22-15(14)23-11-24-16)13-8-17(9-13)6-12(7-17)10-28(26,27)5-3-18(19,20)21/h2,4,11-13H,3,5-10H2,1H3,(H,22,23,24).
What are the key properties of N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 416.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-(3,3,3-trifluoropropylsulfonylmethyl)spiro[3.3]heptan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158116906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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