N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H18ClF3N4O2S — CID 118869007

IUPACN-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C19H18ClF3N4O2S/c1-27(18-14-4-5-24-17(14)25-10-26-18)13-6-11(7-13)9-30(28,29)16-8-12(19(21,22)23)2-3-15(16)20/h2-5,8,10-11,13H,6-7,9H2,1H3,(H,24,25,26)
InChIKeyXOBYWVCCKFXUKO-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.32
Rot. Bonds5

About N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118869007) has the molecular formula C19H18ClF3N4O2S and a molecular weight of 458.89 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118869007
Molecular FormulaC19H18ClF3N4O2S
Molecular Weight458.89 g/mol
Exact Mass458.08
IUPAC NameN-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C19H18ClF3N4O2S/c1-27(18-14-4-5-24-17(14)25-10-26-18)13-6-11(7-13)9-30(28,29)16-8-12(19(21,22)23)2-3-15(16)20/h2-5,8,10-11,13H,6-7,9H2,1H3,(H,24,25,26)
InChIKeyXOBYWVCCKFXUKO-UHFFFAOYSA-N
XLogP4.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118869007) is N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XOBYWVCCKFXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S/c1-27(18-14-4-5-24-17(14)25-10-26-18)13-6-11(7-13)9-30(28,29)16-8-12(19(21,22)23)2-3-15(16)20/h2-5,8,10-11,13H,6-7,9H2,1H3,(H,24,25,26).
What are the key properties of N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 458.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118869007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).