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

C17H16F2N4O3S — CID 118615800

IUPAC7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CC(F)(F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C17H16F2N4O3S/c1-9-21-12-13(16(22-9)26-10-7-17(18,19)8-10)23-15(20)14(12)27(24,25)11-5-3-2-4-6-11/h2-6,10,23H,7-8,20H2,1H3
InChIKeySRDHZULQFXFMGD-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.86
Rot. Bonds4

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

7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615800) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615800
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CC(F)(F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C17H16F2N4O3S/c1-9-21-12-13(16(22-9)26-10-7-17(18,19)8-10)23-15(20)14(12)27(24,25)11-5-3-2-4-6-11/h2-6,10,23H,7-8,20H2,1H3
InChIKeySRDHZULQFXFMGD-UHFFFAOYSA-N
XLogP2.86
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615800) is 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(OC2CC(F)(F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is SRDHZULQFXFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-9-21-12-13(16(22-9)26-10-7-17(18,19)8-10)23-15(20)14(12)27(24,25)11-5-3-2-4-6-11/h2-6,10,23H,7-8,20H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-(3,3-difluorocyclobutyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 394.40 g/mol, XLogP of 2.86, 4 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)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).