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

C20H22ClN7O2 — CID 24785372

IUPAC2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H22ClN7O2/c1-12-10-23-14(13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26/h4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25)
InChIKeyWPDOIUJKKQHBLQ-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.40
Rot. Bonds6

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

2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (PubChem CID 24785372) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
PubChem CID24785372
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)cnc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H22ClN7O2/c1-12-10-23-14(13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26/h4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25)
InChIKeyWPDOIUJKKQHBLQ-UHFFFAOYSA-N
XLogP2.40
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.40
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-(2-pyrrol-1-ylethyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (CID 24785372) is 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is COc1c(C)cnc(Cn2c(=O)n(CCn3cccc3)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-pyrrol-1-ylethyl)purin-8-one?
The InChIKey is WPDOIUJKKQHBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-12-10-23-14(13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26/h4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one has a molecular weight of 427.90 g/mol, XLogP of 2.40, 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-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is sourced from PubChem (CID 24785372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).