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

Analyze 2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)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-methylpurin-8-one
CID 24784386
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-morpholin-4-ylethyl)purin-8-one
CID 87691956
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
CID 87864242
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-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
2-amino-6-chloro-7-[3-(3-methyl-2,3-dihydropyrrol-1-yl)propyl]-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-8-one
CID 143524268
[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
CID 88579445
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
CID 56843312
2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
CID 59002313

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).