2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one

C19H20ClN5O3 — CID 156572717

IUPAC2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
SMILESCn1c(=O)n(CC2CCCO2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C19H20ClN5O3/c1-24-15-9-21-18(22-14-7-11-4-6-28-16(11)8-13(14)20)23-17(15)25(19(24)26)10-12-3-2-5-27-12/h7-9,12H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyCBFOSKJHVKEVOS-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.64
Rot. Bonds4

About 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one

2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one (PubChem CID 156572717) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
PubChem CID156572717
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
SMILESCn1c(=O)n(CC2CCCO2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C19H20ClN5O3/c1-24-15-9-21-18(22-14-7-11-4-6-28-16(11)8-13(14)20)23-17(15)25(19(24)26)10-12-3-2-5-27-12/h7-9,12H,2-6,10H2,1H3,(H,21,22,23)
InChIKeyCBFOSKJHVKEVOS-UHFFFAOYSA-N
XLogP2.64
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one (CID 156572717) is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one is Cn1c(=O)n(CC2CCCO2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one?
The InChIKey is CBFOSKJHVKEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-24-15-9-21-18(22-14-7-11-4-6-28-16(11)8-13(14)20)23-17(15)25(19(24)26)10-12-3-2-5-27-12/h7-9,12H,2-6,10H2,1H3,(H,21,22,23).
What are the key properties of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one?
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one has a molecular weight of 401.85 g/mol, XLogP of 2.64, 4 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-(oxolan-2-ylmethyl)purin-8-one is sourced from PubChem (CID 156572717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).