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

C21H24ClN7O2 — CID 24785126

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H24ClN7O2/c1-13-11-24-15(14(2)17(13)31-3)12-29-19-16(18(22)25-20(23)26-19)28(21(29)30)10-6-9-27-7-4-5-8-27/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,23,25,26)
InChIKeyIZBSTKYTMQSCAM-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.79
Rot. Bonds7

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

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (PubChem CID 24785126) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
PubChem CID24785126
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H24ClN7O2/c1-13-11-24-15(14(2)17(13)31-3)12-29-19-16(18(22)25-20(23)26-19)28(21(29)30)10-6-9-27-7-4-5-8-27/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,23,25,26)
InChIKeyIZBSTKYTMQSCAM-UHFFFAOYSA-N
XLogP2.79
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.79
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-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (CID 24785126) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCCn3cccc3)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-pyrrol-1-ylpropyl)purin-8-one?
The InChIKey is IZBSTKYTMQSCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-13-11-24-15(14(2)17(13)31-3)12-29-19-16(18(22)25-20(23)26-19)28(21(29)30)10-6-9-27-7-4-5-8-27/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(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-pyrrol-1-ylpropyl)purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one has a molecular weight of 441.92 g/mol, XLogP of 2.79, 7 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-pyrrol-1-ylpropyl)purin-8-one is sourced from PubChem (CID 24785126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).