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

C16H20F2N4O2S — CID 118868746

IUPACN-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)C2CC(F)(F)C2)C1
InChIInChI=1S/C16H20F2N4O2S/c1-22(15-13-2-3-19-14(13)20-9-21-15)11-4-10(5-11)8-25(23,24)12-6-16(17,18)7-12/h2-3,9-12H,4-8H2,1H3,(H,19,20,21)
InChIKeyBNOPEBHGDTWAQX-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.39
Rot. Bonds5

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

N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868746) has the molecular formula C16H20F2N4O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868746
Molecular FormulaC16H20F2N4O2S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC NameN-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)C2CC(F)(F)C2)C1
InChIInChI=1S/C16H20F2N4O2S/c1-22(15-13-2-3-19-14(13)20-9-21-15)11-4-10(5-11)8-25(23,24)12-6-16(17,18)7-12/h2-3,9-12H,4-8H2,1H3,(H,19,20,21)
InChIKeyBNOPEBHGDTWAQX-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868746) is N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)C2CC(F)(F)C2)C1.
What is the InChIKey of N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BNOPEBHGDTWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2S/c1-22(15-13-2-3-19-14(13)20-9-21-15)11-4-10(5-11)8-25(23,24)12-6-16(17,18)7-12/h2-3,9-12H,4-8H2,1H3,(H,19,20,21).
What are the key properties of N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 370.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,3-difluorocyclobutyl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).