2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine

C16H9Cl3N10O2 — CID 159255333

IUPAC2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C11H7ClN6O2.C5H2Cl2N4/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H2,13,14,15,16,17);1H,(H,8,9,10,11)
InChIKeyKVUZTVRWSUOLHR-UHFFFAOYSA-N
MW479.68 g/mol
LogP4.32
Rot. Bonds3

About 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine

2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine (PubChem CID 159255333) has the molecular formula C16H9Cl3N10O2 and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine.

Molecular Properties

Compound Name2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
PubChem CID159255333
Molecular FormulaC16H9Cl3N10O2
Molecular Weight479.68 g/mol
Exact Mass478.00
IUPAC Name2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
SMILESClc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C11H7ClN6O2.C5H2Cl2N4/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H2,13,14,15,16,17);1H,(H,8,9,10,11)
InChIKeyKVUZTVRWSUOLHR-UHFFFAOYSA-N
XLogP4.32
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.68
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
CID 123756354
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
CID 25169481
N-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 90985313
ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
CID 10295556
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine?
The IUPAC name of 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine (CID 159255333) is 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine.
What is the SMILES notation for 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine?
The canonical SMILES for 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine is Clc1nc(Cl)c2[nH]cnc2n1.O=[N+]([O-])c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine?
The InChIKey is KVUZTVRWSUOLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6O2.C5H2Cl2N4/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5H,(H2,13,14,15,16,17);1H,(H,8,9,10,11).
What are the key properties of 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine?
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine has a molecular weight of 479.68 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine is sourced from PubChem (CID 159255333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).