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

C18H24ClN7O2 — CID 87864338

IUPAC2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H24ClN7O2/c1-10-8-21-12(11(2)14(10)28-5)9-26-16-13(15(19)22-17(20)23-16)25(18(26)27)7-6-24(3)4/h8H,6-7,9H2,1-5H3,(H2,20,22,23)
InChIKeyGZWUTEJZLKNHMF-UHFFFAOYSA-N
MW405.89 g/mol
LogP1.46
Rot. Bonds6

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

2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one (PubChem CID 87864338) has the molecular formula C18H24ClN7O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
PubChem CID87864338
Molecular FormulaC18H24ClN7O2
Molecular Weight405.89 g/mol
Exact Mass405.17
IUPAC Name2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H24ClN7O2/c1-10-8-21-12(11(2)14(10)28-5)9-26-16-13(15(19)22-17(20)23-16)25(18(26)27)7-6-24(3)4/h8H,6-7,9H2,1-5H3,(H2,20,22,23)
InChIKeyGZWUTEJZLKNHMF-UHFFFAOYSA-N
XLogP1.46
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one?
The IUPAC name of 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one (CID 87864338) is 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one?
The canonical SMILES for 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCN(C)C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one?
The InChIKey is GZWUTEJZLKNHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O2/c1-10-8-21-12(11(2)14(10)28-5)9-26-16-13(15(19)22-17(20)23-16)25(18(26)27)7-6-24(3)4/h8H,6-7,9H2,1-5H3,(H2,20,22,23).
What are the key properties of 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one?
2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one has a molecular weight of 405.89 g/mol, XLogP of 1.46, 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-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one is sourced from PubChem (CID 87864338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).