6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine

C13H12ClN7O2 — CID 16735920

IUPAC6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN7O2/c1-6-3-16-8(7(2)10(6)21(22)23)4-20-5-17-9-11(14)18-13(15)19-12(9)20/h3,5H,4H2,1-2H3,(H2,15,18,19)
InChIKeyXFTZDXRDJSANOZ-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.03
Rot. Bonds3

About 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine

6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine (PubChem CID 16735920) has the molecular formula C13H12ClN7O2 and a molecular weight of 333.74 g/mol. Its IUPAC name is 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine
PubChem CID16735920
Molecular FormulaC13H12ClN7O2
Molecular Weight333.74 g/mol
Exact Mass333.07
IUPAC Name6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN7O2/c1-6-3-16-8(7(2)10(6)21(22)23)4-20-5-17-9-11(14)18-13(15)19-12(9)20/h3,5H,4H2,1-2H3,(H2,15,18,19)
InChIKeyXFTZDXRDJSANOZ-UHFFFAOYSA-N
XLogP2.03
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

SB-747651A
CID 11393719
6-chloro-9-[(4-iodo-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
CID 11407335
6-chloro-9-{[3,5-dimethyl-4-(methylsulfanyl)pyridin-2-yl]methyl}-9H-purin-2-amine
CID 16735916
9-[(4-bromo-3,5-dimethylpyridin-2-yl)methyl]-6-chloro-9H-purin-2-amine
CID 16736532
6-chloro-9-[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
CID 16736765
6-Chloro-9-(3,4,5-trimethyl-pyridin-2-ylmethyl)-9H-purin-2-ylamine
CID 16736767
4-(1-Ethyl-7-piperazin-1-ylmethyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan-3-ylamine
CID 44397277
6-chloro-9-[(3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
CID 16736116
9-[(4-amino-3,5-dimethylpyridin-2-yl)methyl]-6-chloro-9H-purin-2-amine
CID 16736766
4-Chloranyl-7-[(4-Chloranyl-3,5-Dimethyl-Pyridin-2-Yl)methyl]pyrrolo[2,3-D]pyrimidin-2-Amine
CID 11324720
1-[2-(4-Amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-7-ylmethyl]-piperidin-4-ylamine
CID 44397096
4-(4-Chloro-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan-3-ylamine
CID 44397146

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine (CID 16735920) is 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine is Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine?
The InChIKey is XFTZDXRDJSANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7O2/c1-6-3-16-8(7(2)10(6)21(22)23)4-20-5-17-9-11(14)18-13(15)19-12(9)20/h3,5H,4H2,1-2H3,(H2,15,18,19).
What are the key properties of 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine?
6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine has a molecular weight of 333.74 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]purin-2-amine is sourced from PubChem (CID 16735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).