8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C24H23Cl2N7O2 — CID 25014241

IUPAC8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESO=[N+]([O-])c1cccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C24H23Cl2N7O2/c25-18-7-2-8-19(26)21(18)23-30-20-13-29-24(28-12-15-4-1-6-17(10-15)33(34)35)31-22(20)32(23)14-16-5-3-9-27-11-16/h1-2,4,6-8,10,13,16,27H,3,5,9,11-12,14H2,(H,28,29,31)/t16-/m1/s1
InChIKeyRBBVNRZPDDIXTB-MRXNPFEDSA-N
MW512.40 g/mol
LogP5.32
Rot. Bonds7

About 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 25014241) has the molecular formula C24H23Cl2N7O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
PubChem CID25014241
Molecular FormulaC24H23Cl2N7O2
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Name8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESO=[N+]([O-])c1cccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C24H23Cl2N7O2/c25-18-7-2-8-19(26)21(18)23-30-20-13-29-24(28-12-15-4-1-6-17(10-15)33(34)35)31-22(20)32(23)14-16-5-3-9-27-11-16/h1-2,4,6-8,10,13,16,27H,3,5,9,11-12,14H2,(H,28,29,31)/t16-/m1/s1
InChIKeyRBBVNRZPDDIXTB-MRXNPFEDSA-N
XLogP5.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 25014241) is 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is O=[N+]([O-])c1cccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)c1.
What is the InChIKey of 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The InChIKey is RBBVNRZPDDIXTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23Cl2N7O2/c25-18-7-2-8-19(26)21(18)23-30-20-13-29-24(28-12-15-4-1-6-17(10-15)33(34)35)31-22(20)32(23)14-16-5-3-9-27-11-16/h1-2,4,6-8,10,13,16,27H,3,5,9,11-12,14H2,(H,28,29,31)/t16-/m1/s1.
What are the key properties of 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 512.40 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-N-[(3-nitrophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 25014241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).