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

C19H22N4O3S — CID 129187091

IUPAC7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CCCCC3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N4O3S/c20-18-17(27(24,25)14-9-5-2-6-10-14)15-16(23-18)19(22-12-21-15)26-11-13-7-3-1-4-8-13/h2,5-6,9-10,12-13,23H,1,3-4,7-8,11,20H2
InChIKeyCMWXNEJFGFQTOV-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.33
Rot. Bonds5

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

7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 129187091) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID129187091
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CCCCC3)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N4O3S/c20-18-17(27(24,25)14-9-5-2-6-10-14)15-16(23-18)19(22-12-21-15)26-11-13-7-3-1-4-8-13/h2,5-6,9-10,12-13,23H,1,3-4,7-8,11,20H2
InChIKeyCMWXNEJFGFQTOV-UHFFFAOYSA-N
XLogP3.33
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
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-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 129187091) is 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Nc1[nH]c2c(OCC3CCCCC3)ncnc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is CMWXNEJFGFQTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c20-18-17(27(24,25)14-9-5-2-6-10-14)15-16(23-18)19(22-12-21-15)26-11-13-7-3-1-4-8-13/h2,5-6,9-10,12-13,23H,1,3-4,7-8,11,20H2.
What are the key properties of 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 386.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-(cyclohexylmethoxy)-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 129187091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).