N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine

C23H18Cl2N8 — CID 177309278

IUPACN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(-n3ccc4ccccc43)nc21
InChIInChI=1S/C23H18Cl2N8/c1-2-32-12-27-20-21(26-11-19-28-16-9-14(24)15(25)10-17(16)29-19)30-23(31-22(20)32)33-8-7-13-5-3-4-6-18(13)33/h3-10,12H,2,11H2,1H3,(H,28,29)(H,26,30,31)
InChIKeyAVHPGKCDFHXAGT-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.59
Rot. Bonds5

About N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine (PubChem CID 177309278) has the molecular formula C23H18Cl2N8 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine
PubChem CID177309278
Molecular FormulaC23H18Cl2N8
Molecular Weight477.36 g/mol
Exact Mass476.10
IUPAC NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(-n3ccc4ccccc43)nc21
InChIInChI=1S/C23H18Cl2N8/c1-2-32-12-27-20-21(26-11-19-28-16-9-14(24)15(25)10-17(16)29-19)30-23(31-22(20)32)33-8-7-13-5-3-4-6-18(13)33/h3-10,12H,2,11H2,1H3,(H,28,29)(H,26,30,31)
InChIKeyAVHPGKCDFHXAGT-UHFFFAOYSA-N
XLogP5.59
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine?
The IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine (CID 177309278) is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine.
What is the SMILES notation for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine?
The canonical SMILES for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine is CCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(-n3ccc4ccccc43)nc21.
What is the InChIKey of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine?
The InChIKey is AVHPGKCDFHXAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N8/c1-2-32-12-27-20-21(26-11-19-28-16-9-14(24)15(25)10-17(16)29-19)30-23(31-22(20)32)33-8-7-13-5-3-4-6-18(13)33/h3-10,12H,2,11H2,1H3,(H,28,29)(H,26,30,31).
What are the key properties of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine?
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine has a molecular weight of 477.36 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine is sourced from PubChem (CID 177309278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).