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

C21H20ClN7O4 — CID 87665895

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(Cc3cccc([N+](=O)[O-])c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H20ClN7O4/c1-11-8-24-15(12(2)17(11)33-3)10-28-19-16(18(22)25-20(23)26-19)27(21(28)30)9-13-5-4-6-14(7-13)29(31)32/h4-8H,9-10H2,1-3H3,(H2,23,25,26)
InChIKeyGWTRERZPTCHNIF-UHFFFAOYSA-N
MW469.89 g/mol
LogP2.85
Rot. Bonds6

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

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one (PubChem CID 87665895) has the molecular formula C21H20ClN7O4 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one
PubChem CID87665895
Molecular FormulaC21H20ClN7O4
Molecular Weight469.89 g/mol
Exact Mass469.13
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(Cc3cccc([N+](=O)[O-])c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H20ClN7O4/c1-11-8-24-15(12(2)17(11)33-3)10-28-19-16(18(22)25-20(23)26-19)27(21(28)30)9-13-5-4-6-14(7-13)29(31)32/h4-8H,9-10H2,1-3H3,(H2,23,25,26)
InChIKeyGWTRERZPTCHNIF-UHFFFAOYSA-N
XLogP2.85
TPSA143.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one (CID 87665895) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)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-nitrophenyl)methyl]purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one is COc1c(C)cnc(Cn2c(=O)n(Cc3cccc([N+](=O)[O-])c3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one?
The InChIKey is GWTRERZPTCHNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O4/c1-11-8-24-15(12(2)17(11)33-3)10-28-19-16(18(22)25-20(23)26-19)27(21(28)30)9-13-5-4-6-14(7-13)29(31)32/h4-8H,9-10H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-nitrophenyl)methyl]purin-8-one has a molecular weight of 469.89 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-nitrophenyl)methyl]purin-8-one is sourced from PubChem (CID 87665895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).