8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine

C25H28N6O2S — CID 142747776

IUPAC8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCCN2)OCC3)o1
InChIInChI=1S/C25H28N6O2S/c1-15-6-7-19(33-15)18-12-16-8-11-32-20(16)13-21(18)34-25-30-22-23(26)28-14-29-24(22)31(25)10-3-5-17-4-2-9-27-17/h6-7,12-14,17,27H,2-5,8-11H2,1H3,(H2,26,28,29)
InChIKeyOASMJQLUDYUVMS-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.60
Rot. Bonds7

About 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine

8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine (PubChem CID 142747776) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine
PubChem CID142747776
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCCN2)OCC3)o1
InChIInChI=1S/C25H28N6O2S/c1-15-6-7-19(33-15)18-12-16-8-11-32-20(16)13-21(18)34-25-30-22-23(26)28-14-29-24(22)31(25)10-3-5-17-4-2-9-27-17/h6-7,12-14,17,27H,2-5,8-11H2,1H3,(H2,26,28,29)
InChIKeyOASMJQLUDYUVMS-UHFFFAOYSA-N
XLogP4.60
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine?
The IUPAC name of 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine (CID 142747776) is 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine.
What is the SMILES notation for 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine?
The canonical SMILES for 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCCN2)OCC3)o1.
What is the InChIKey of 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine?
The InChIKey is OASMJQLUDYUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-15-6-7-19(33-15)18-12-16-8-11-32-20(16)13-21(18)34-25-30-22-23(26)28-14-29-24(22)31(25)10-3-5-17-4-2-9-27-17/h6-7,12-14,17,27H,2-5,8-11H2,1H3,(H2,26,28,29).
What are the key properties of 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine?
8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine has a molecular weight of 476.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(5-methylfuran-2-yl)-2,3-dihydro-1-benzofuran-6-yl]sulfanyl]-9-(3-pyrrolidin-2-ylpropyl)purin-6-amine is sourced from PubChem (CID 142747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).