[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C25H24Cl2N10O — CID 177309270

IUPAC[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21
InChIInChI=1S/C25H24Cl2N10O/c1-2-35-14-30-21-22(29-13-20-31-18-10-16(26)17(27)11-19(18)32-20)33-25(34-23(21)35)37-8-6-36(7-9-37)24(38)15-4-3-5-28-12-15/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34)
InChIKeyFYMBNQWNWKQCTI-UHFFFAOYSA-N
MW551.44 g/mol
LogP4.00
Rot. Bonds6

About [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 177309270) has the molecular formula C25H24Cl2N10O and a molecular weight of 551.44 g/mol. Its IUPAC name is [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID177309270
Molecular FormulaC25H24Cl2N10O
Molecular Weight551.44 g/mol
Exact Mass550.15
IUPAC Name[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21
InChIInChI=1S/C25H24Cl2N10O/c1-2-35-14-30-21-22(29-13-20-31-18-10-16(26)17(27)11-19(18)32-20)33-25(34-23(21)35)37-8-6-36(7-9-37)24(38)15-4-3-5-28-12-15/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34)
InChIKeyFYMBNQWNWKQCTI-UHFFFAOYSA-N
XLogP4.00
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[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
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
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
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-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 23741308
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
[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 23992148
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
2-[5-chloro-8-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-7-yl]acetaldehyde
CID 87323983

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 177309270) is [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is CCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN(C(=O)c4cccnc4)CC3)nc21.
What is the InChIKey of [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is FYMBNQWNWKQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N10O/c1-2-35-14-30-21-22(29-13-20-31-18-10-16(26)17(27)11-19(18)32-20)33-25(34-23(21)35)37-8-6-36(7-9-37)24(38)15-4-3-5-28-12-15/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,31,32)(H,29,33,34).
What are the key properties of [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 551.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 177309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).