2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one

C22H23ClN6O3 — CID 87864242

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
SMILESCOc1cccc(Cn2c(=O)n(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C22H23ClN6O3/c1-12-9-25-16(13(2)18(12)32-4)11-29-20-17(19(23)26-21(24)27-20)28(22(29)30)10-14-6-5-7-15(8-14)31-3/h5-9H,10-11H2,1-4H3,(H2,24,26,27)
InChIKeyOUAWPIGLTCMCHZ-UHFFFAOYSA-N
MW454.92 g/mol
LogP2.95
Rot. Bonds6

About 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one (PubChem CID 87864242) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
PubChem CID87864242
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
SMILESCOc1cccc(Cn2c(=O)n(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C22H23ClN6O3/c1-12-9-25-16(13(2)18(12)32-4)11-29-20-17(19(23)26-21(24)27-20)28(22(29)30)10-14-6-5-7-15(8-14)31-3/h5-9H,10-11H2,1-4H3,(H2,24,26,27)
InChIKeyOUAWPIGLTCMCHZ-UHFFFAOYSA-N
XLogP2.95
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one
CID 87665895
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylpurin-8-one
CID 24784386
2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
CID 87864338
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-morpholin-4-ylethyl)purin-8-one
CID 87691956
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
CID 59002302
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one
CID 24784639
4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylpyrazolo[5,4-d]pyrimidin-6-amine
CID 143021211
2-amino-6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]-7-pent-2-ynylpurin-8-one
CID 24784886
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
CID 56843312
6-chloro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 114581943
2-chloro-10-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 71652884

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one (CID 87864242) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one is COc1cccc(Cn2c(=O)n(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1.
What is the InChIKey of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one?
The InChIKey is OUAWPIGLTCMCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-12-9-25-16(13(2)18(12)32-4)11-29-20-17(19(23)26-21(24)27-20)28(22(29)30)10-14-6-5-7-15(8-14)31-3/h5-9H,10-11H2,1-4H3,(H2,24,26,27).
What are the key properties of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one has a molecular weight of 454.92 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one is sourced from PubChem (CID 87864242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).