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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Related Compounds

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CID 10367574
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepine-2-thione
CID 10479006
2-(2,6-dichlorophenyl)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 68234726
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
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5,6-dichloro-2-(2-chloro-3-pyridinyl)-1H-1,3-benzimidazole
CID 1472010
N'-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N,N-di(propan-2-yl)ethane-1,2-diamine
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Luf6000
CID 11711282
8-chloro-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 940283
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 51003599
3-(1H-benzimidazol-2-yl)-5-phenyl-1-(4-pyridyl)pyrrol-2-amine
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N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
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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).