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

C18H18F2N4O3S — CID 118610608

IUPAC7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OC3CCC(F)(F)CC3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F2N4O3S/c19-18(20)8-6-11(7-9-18)27-17-14-13(22-10-23-17)15(16(21)24-14)28(25,26)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9,21H2
InChIKeyMLBXXXCUJHZEBT-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.33
Rot. Bonds4

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

7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118610608) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118610608
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OC3CCC(F)(F)CC3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F2N4O3S/c19-18(20)8-6-11(7-9-18)27-17-14-13(22-10-23-17)15(16(21)24-14)28(25,26)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9,21H2
InChIKeyMLBXXXCUJHZEBT-UHFFFAOYSA-N
XLogP3.33
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118610608) is 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Nc1[nH]c2c(OC3CCC(F)(F)CC3)ncnc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is MLBXXXCUJHZEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c19-18(20)8-6-11(7-9-18)27-17-14-13(22-10-23-17)15(16(21)24-14)28(25,26)12-4-2-1-3-5-12/h1-5,10-11,24H,6-9,21H2.
What are the key properties of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 408.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118610608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).