8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine

C18H25ClN8 — CID 67002017

IUPAC8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(N)CNc1nc(N)c2nc(Cc3cccc(Cl)c3N)n(C(C)C)c2n1
InChIInChI=1S/C18H25ClN8/c1-9(2)27-13(7-11-5-4-6-12(19)14(11)21)24-15-16(22)25-18(26-17(15)27)23-8-10(3)20/h4-6,9-10H,7-8,20-21H2,1-3H3,(H3,22,23,25,26)
InChIKeyFUJBRMUSQPOQAS-UHFFFAOYSA-N
MW388.91 g/mol
LogP2.57
Rot. Bonds6

About 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine

8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 67002017) has the molecular formula C18H25ClN8 and a molecular weight of 388.91 g/mol. Its IUPAC name is 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID67002017
Molecular FormulaC18H25ClN8
Molecular Weight388.91 g/mol
Exact Mass388.19
IUPAC Name8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCC(N)CNc1nc(N)c2nc(Cc3cccc(Cl)c3N)n(C(C)C)c2n1
InChIInChI=1S/C18H25ClN8/c1-9(2)27-13(7-11-5-4-6-12(19)14(11)21)24-15-16(22)25-18(26-17(15)27)23-8-10(3)20/h4-6,9-10H,7-8,20-21H2,1-3H3,(H3,22,23,25,26)
InChIKeyFUJBRMUSQPOQAS-UHFFFAOYSA-N
XLogP2.57
TPSA133.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.91
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 46926963
2-N-(2-aminopropyl)-9-benzyl-8-N-[(2,3-diaminophenyl)methyl]purine-2,6,8-triamine
CID 67002796
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004
(2S)-1-N-(3-chloro-2-pyridinyl)propane-1,2-diamine
CID 142991116
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
2-N,4-N,6-N-tris(2-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 59765899
4-[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorobenzoic acid
CID 68645223
2-chloro-6-[(4,6-dichloro-2-methylpyrimidin-5-yl)methyl]aniline
CID 123166256
7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645200
3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
CID 68645728
2-benzyl-1-propan-2-ylbenzimidazol-4-amine
CID 82068006
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002926

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine (CID 67002017) is 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine is CC(N)CNc1nc(N)c2nc(Cc3cccc(Cl)c3N)n(C(C)C)c2n1.
What is the InChIKey of 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is FUJBRMUSQPOQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8/c1-9(2)27-13(7-11-5-4-6-12(19)14(11)21)24-15-16(22)25-18(26-17(15)27)23-8-10(3)20/h4-6,9-10H,7-8,20-21H2,1-3H3,(H3,22,23,25,26).
What are the key properties of 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine?
8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 388.91 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 67002017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).