2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one

C19H20ClN5O3 — CID 156776384

IUPAC2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
SMILES[2H]C([2H])([2H])n1c(=O)n(C2CCOCC2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C19H20ClN5O3/c1-24-15-10-21-18(22-14-8-11-2-7-28-16(11)9-13(14)20)23-17(15)25(19(24)26)12-3-5-27-6-4-12/h8-10,12H,2-7H2,1H3,(H,21,22,23)/i1D3
InChIKeyNXGJASHDNUERHW-FIBGUPNXSA-N
MW404.87 g/mol
LogP2.81
Rot. Bonds4

About 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one

2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one (PubChem CID 156776384) has the molecular formula C19H20ClN5O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
PubChem CID156776384
Molecular FormulaC19H20ClN5O3
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
SMILES[2H]C([2H])([2H])n1c(=O)n(C2CCOCC2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C19H20ClN5O3/c1-24-15-10-21-18(22-14-8-11-2-7-28-16(11)9-13(14)20)23-17(15)25(19(24)26)12-3-5-27-6-4-12/h8-10,12H,2-7H2,1H3,(H,21,22,23)/i1D3
InChIKeyNXGJASHDNUERHW-FIBGUPNXSA-N
XLogP2.81
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

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]-7-methyl-9H-purin-8-one
CID 156572682
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
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
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one (CID 156776384) is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one is [2H]C([2H])([2H])n1c(=O)n(C2CCOCC2)c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one?
The InChIKey is NXGJASHDNUERHW-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-24-15-10-21-18(22-14-8-11-2-7-28-16(11)9-13(14)20)23-17(15)25(19(24)26)12-3-5-27-6-4-12/h8-10,12H,2-7H2,1H3,(H,21,22,23)/i1D3.
What are the key properties of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one?
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one has a molecular weight of 404.87 g/mol, XLogP of 2.81, 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]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one is sourced from PubChem (CID 156776384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).