N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine

C22H24Cl2N12 — CID 177309264

IUPACN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(c4ncn(C)n4)CC3)nc21
InChIInChI=1S/C22H24Cl2N12/c1-3-34-12-26-18-19(25-10-17-28-15-8-13(23)14(24)9-16(15)29-17)30-22(31-20(18)34)36-6-4-35(5-7-36)21-27-11-33(2)32-21/h8-9,11-12H,3-7,10H2,1-2H3,(H,28,29)(H,25,30,31)
InChIKeyMRRSCYVGLZAXPL-UHFFFAOYSA-N
MW527.42 g/mol
LogP3.10
Rot. Bonds6

About N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine (PubChem CID 177309264) has the molecular formula C22H24Cl2N12 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine
PubChem CID177309264
Molecular FormulaC22H24Cl2N12
Molecular Weight527.42 g/mol
Exact Mass526.16
IUPAC NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(c4ncn(C)n4)CC3)nc21
InChIInChI=1S/C22H24Cl2N12/c1-3-34-12-26-18-19(25-10-17-28-15-8-13(23)14(24)9-16(15)29-17)30-22(31-20(18)34)36-6-4-35(5-7-36)21-27-11-33(2)32-21/h8-9,11-12H,3-7,10H2,1-2H3,(H,28,29)(H,25,30,31)
InChIKeyMRRSCYVGLZAXPL-UHFFFAOYSA-N
XLogP3.10
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine with MolForge

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Related Compounds

2-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 177309235
[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 177309270
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-indol-1-ylpurin-6-amine
CID 177309278
1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone
CID 177309236
[4-[9-butan-2-yl-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 177309284
2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
CID 175135385
[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol
CID 146242016
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333458
9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
CID 153362453
benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate
CID 175442305
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 56947186

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine?
The IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine (CID 177309264) is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine.
What is the SMILES notation for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine?
The canonical SMILES for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine is CCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(c4ncn(C)n4)CC3)nc21.
What is the InChIKey of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine?
The InChIKey is MRRSCYVGLZAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N12/c1-3-34-12-26-18-19(25-10-17-28-15-8-13(23)14(24)9-16(15)29-17)30-22(31-20(18)34)36-6-4-35(5-7-36)21-27-11-33(2)32-21/h8-9,11-12H,3-7,10H2,1-2H3,(H,28,29)(H,25,30,31).
What are the key properties of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine?
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine has a molecular weight of 527.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine is sourced from PubChem (CID 177309264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).