7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C17H16F2N4O3S — CID 129187111

IUPAC7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CC(F)(F)C3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F2N4O3S/c18-17(19)6-10(7-17)8-26-16-13-12(21-9-22-16)14(15(20)23-13)27(24,25)11-4-2-1-3-5-11/h1-5,9-10,23H,6-8,20H2
InChIKeyVUAHMOBPTDMZBI-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.80
Rot. Bonds5

About 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 129187111) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID129187111
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CC(F)(F)C3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F2N4O3S/c18-17(19)6-10(7-17)8-26-16-13-12(21-9-22-16)14(15(20)23-13)27(24,25)11-4-2-1-3-5-11/h1-5,9-10,23H,6-8,20H2
InChIKeyVUAHMOBPTDMZBI-UHFFFAOYSA-N
XLogP2.80
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 129187111) is 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Nc1[nH]c2c(OCC3CC(F)(F)C3)ncnc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is VUAHMOBPTDMZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c18-17(19)6-10(7-17)8-26-16-13-12(21-9-22-16)14(15(20)23-13)27(24,25)11-4-2-1-3-5-11/h1-5,9-10,23H,6-8,20H2.
What are the key properties of 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 394.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-[(3,3-difluorocyclobutyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 129187111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).