2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one

C21H16ClN5O3 — CID 163936028

IUPAC2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one
SMILESCn1c(=O)n(C2=CC3=CCC(=C2)O3)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C21H16ClN5O3/c1-26-17-10-23-20(24-16-6-11-4-5-29-18(11)9-15(16)22)25-19(17)27(21(26)28)12-7-13-2-3-14(8-12)30-13/h2,6-10H,3-5H2,1H3,(H,23,24,25)
InChIKeyRMWQCJMQJIRCRO-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.50
Rot. Bonds3

About 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one

2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one (PubChem CID 163936028) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one
PubChem CID163936028
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one
SMILESCn1c(=O)n(C2=CC3=CCC(=C2)O3)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C21H16ClN5O3/c1-26-17-10-23-20(24-16-6-11-4-5-29-18(11)9-15(16)22)25-19(17)27(21(26)28)12-7-13-2-3-14(8-12)30-13/h2,6-10H,3-5H2,1H3,(H,23,24,25)
InChIKeyRMWQCJMQJIRCRO-UHFFFAOYSA-N
XLogP3.50
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one with MolForge

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Related Compounds

2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one
CID 156572682
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
CID 156572717
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
CID 156776384
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one
CID 156776406
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
CID 167255418
6-chloro-4,15-dimethyl-8-oxa-2,13,15,18,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(18),3(21),4,6,16,19-hexaen-14-one
CID 163698293
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one (CID 163936028) is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one is Cn1c(=O)n(C2=CC3=CCC(=C2)O3)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one?
The InChIKey is RMWQCJMQJIRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-26-17-10-23-20(24-16-6-11-4-5-29-18(11)9-15(16)22)25-19(17)27(21(26)28)12-7-13-2-3-14(8-12)30-13/h2,6-10H,3-5H2,1H3,(H,23,24,25).
What are the key properties of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one?
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one has a molecular weight of 421.84 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(8-oxabicyclo[3.2.1]octa-1,3,5-trien-3-yl)purin-8-one is sourced from PubChem (CID 163936028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).