2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile

C14H12ClN7 — CID 16735921

IUPAC2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1C#N
InChIInChI=1S/C14H12ClN7/c1-7-4-18-10(8(2)9(7)3-16)5-22-6-19-11-12(15)20-14(17)21-13(11)22/h4,6H,5H2,1-2H3,(H2,17,20,21)
InChIKeyRENRYXWKQYUUPE-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.99
Rot. Bonds2

About 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile

2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile (PubChem CID 16735921) has the molecular formula C14H12ClN7 and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile
PubChem CID16735921
Molecular FormulaC14H12ClN7
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1C#N
InChIInChI=1S/C14H12ClN7/c1-7-4-18-10(8(2)9(7)3-16)5-22-6-19-11-12(15)20-14(17)21-13(11)22/h4,6H,5H2,1-2H3,(H2,17,20,21)
InChIKeyRENRYXWKQYUUPE-UHFFFAOYSA-N
XLogP1.99
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile?
The IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile (CID 16735921) is 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile is Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1C#N.
What is the InChIKey of 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile?
The InChIKey is RENRYXWKQYUUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7/c1-7-4-18-10(8(2)9(7)3-16)5-22-6-19-11-12(15)20-14(17)21-13(11)22/h4,6H,5H2,1-2H3,(H2,17,20,21).
What are the key properties of 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile?
2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethylpyridine-4-carbonitrile is sourced from PubChem (CID 16735921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).