2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one

C21H29ClN8O2 — CID 24785121

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCN3CCN(C)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H29ClN8O2/c1-13-11-24-15(14(2)17(13)32-4)12-30-19-16(18(22)25-20(23)26-19)29(21(30)31)10-9-28-7-5-27(3)6-8-28/h11H,5-10,12H2,1-4H3,(H2,23,25,26)
InChIKeyATUWLERXMITIJF-UHFFFAOYSA-N
MW460.97 g/mol
LogP1.14
Rot. Bonds6

About 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one (PubChem CID 24785121) has the molecular formula C21H29ClN8O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one
PubChem CID24785121
Molecular FormulaC21H29ClN8O2
Molecular Weight460.97 g/mol
Exact Mass460.21
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCN3CCN(C)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H29ClN8O2/c1-13-11-24-15(14(2)17(13)32-4)12-30-19-16(18(22)25-20(23)26-19)29(21(30)31)10-9-28-7-5-27(3)6-8-28/h11H,5-10,12H2,1-4H3,(H2,23,25,26)
InChIKeyATUWLERXMITIJF-UHFFFAOYSA-N
XLogP1.14
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one (CID 24785121) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCN3CCN(C)CC3)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-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one?
The InChIKey is ATUWLERXMITIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN8O2/c1-13-11-24-15(14(2)17(13)32-4)12-30-19-16(18(22)25-20(23)26-19)29(21(30)31)10-9-28-7-5-27(3)6-8-28/h11H,5-10,12H2,1-4H3,(H2,23,25,26).
What are the key properties of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one has a molecular weight of 460.97 g/mol, XLogP of 1.14, 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-[2-(4-methylpiperazin-1-yl)ethyl]purin-8-one is sourced from PubChem (CID 24785121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).