9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one

C21H17N5O3 — CID 167462465

IUPAC9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one
SMILESCc1ccc(Oc2ccc(-n3c(=O)[nH]c4cncnc43)cn2)c2c1OCC21CC1
InChIInChI=1S/C21H17N5O3/c1-12-2-4-15(17-18(12)28-10-21(17)6-7-21)29-16-5-3-13(8-23-16)26-19-14(25-20(26)27)9-22-11-24-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,27)
InChIKeyKSLKAWSHKUFUFP-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.03
Rot. Bonds3

About 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one

9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one (PubChem CID 167462465) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one
PubChem CID167462465
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one
SMILESCc1ccc(Oc2ccc(-n3c(=O)[nH]c4cncnc43)cn2)c2c1OCC21CC1
InChIInChI=1S/C21H17N5O3/c1-12-2-4-15(17-18(12)28-10-21(17)6-7-21)29-16-5-3-13(8-23-16)26-19-14(25-20(26)27)9-22-11-24-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,27)
InChIKeyKSLKAWSHKUFUFP-UHFFFAOYSA-N
XLogP3.03
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one (CID 167462465) is 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one is Cc1ccc(Oc2ccc(-n3c(=O)[nH]c4cncnc43)cn2)c2c1OCC21CC1.
What is the InChIKey of 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one?
The InChIKey is KSLKAWSHKUFUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-12-2-4-15(17-18(12)28-10-21(17)6-7-21)29-16-5-3-13(8-23-16)26-19-14(25-20(26)27)9-22-11-24-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,27).
What are the key properties of 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one?
9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one has a molecular weight of 387.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 167462465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).