N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H19F3N4O3S — CID 118868761

IUPACN-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C19H19F3N4O3S/c1-26(18-14-6-7-23-17(14)24-11-25-18)13-8-12(9-13)10-30(27,28)16-5-3-2-4-15(16)29-19(20,21)22/h2-7,11-13H,8-10H2,1H3,(H,23,24,25)
InChIKeyNTHZPSGORIKDQB-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.55
Rot. Bonds6

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

N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868761) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868761
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC NameN-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C19H19F3N4O3S/c1-26(18-14-6-7-23-17(14)24-11-25-18)13-8-12(9-13)10-30(27,28)16-5-3-2-4-15(16)29-19(20,21)22/h2-7,11-13H,8-10H2,1H3,(H,23,24,25)
InChIKeyNTHZPSGORIKDQB-UHFFFAOYSA-N
XLogP3.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.55
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-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868761) is N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NTHZPSGORIKDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-26(18-14-6-7-23-17(14)24-11-25-18)13-8-12(9-13)10-30(27,28)16-5-3-2-4-15(16)29-19(20,21)22/h2-7,11-13H,8-10H2,1H3,(H,23,24,25).
What are the key properties of N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 440.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).