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

C17H20N4O3S — CID 118615619

IUPAC7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCCC(CC)Oc1ncnc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12
InChIInChI=1S/C17H20N4O3S/c1-3-11(4-2)24-17-14-13(19-10-20-17)15(16(18)21-14)25(22,23)12-8-6-5-7-9-12/h5-11,21H,3-4,18H2,1-2H3
InChIKeyZGZDZHDVYRHMBM-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.94
Rot. Bonds6

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

7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615619) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615619
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCCC(CC)Oc1ncnc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12
InChIInChI=1S/C17H20N4O3S/c1-3-11(4-2)24-17-14-13(19-10-20-17)15(16(18)21-14)25(22,23)12-8-6-5-7-9-12/h5-11,21H,3-4,18H2,1-2H3
InChIKeyZGZDZHDVYRHMBM-UHFFFAOYSA-N
XLogP2.94
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615619) is 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is CCC(CC)Oc1ncnc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12.
What is the InChIKey of 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is ZGZDZHDVYRHMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-11(4-2)24-17-14-13(19-10-20-17)15(16(18)21-14)25(22,23)12-8-6-5-7-9-12/h5-11,21H,3-4,18H2,1-2H3.
What are the key properties of 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 360.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).