1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone

C20H20Cl2FN9O — CID 177309236

IUPAC1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CNCCN1c1nc(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ncn(CF)c2n1
InChIInChI=1S/C20H20Cl2FN9O/c1-10(33)15-6-24-2-3-32(15)20-29-18(17-19(30-20)31(8-23)9-26-17)25-7-16-27-13-4-11(21)12(22)5-14(13)28-16/h4-5,9,15,24H,2-3,6-8H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyMYTFDKHPXVGQMR-UHFFFAOYSA-N
MW492.35 g/mol
LogP2.92
Rot. Bonds6

About 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone

1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone (PubChem CID 177309236) has the molecular formula C20H20Cl2FN9O and a molecular weight of 492.35 g/mol. Its IUPAC name is 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone
PubChem CID177309236
Molecular FormulaC20H20Cl2FN9O
Molecular Weight492.35 g/mol
Exact Mass491.12
IUPAC Name1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CNCCN1c1nc(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ncn(CF)c2n1
InChIInChI=1S/C20H20Cl2FN9O/c1-10(33)15-6-24-2-3-32(15)20-29-18(17-19(30-20)31(8-23)9-26-17)25-7-16-27-13-4-11(21)12(22)5-14(13)28-16/h4-5,9,15,24H,2-3,6-8H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyMYTFDKHPXVGQMR-UHFFFAOYSA-N
XLogP2.92
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone (CID 177309236) is 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone is CC(=O)C1CNCCN1c1nc(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ncn(CF)c2n1.
What is the InChIKey of 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone?
The InChIKey is MYTFDKHPXVGQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN9O/c1-10(33)15-6-24-2-3-32(15)20-29-18(17-19(30-20)31(8-23)9-26-17)25-7-16-27-13-4-11(21)12(22)5-14(13)28-16/h4-5,9,15,24H,2-3,6-8H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone?
1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone has a molecular weight of 492.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(fluoromethyl)purin-2-yl]piperazin-2-yl]ethanone is sourced from PubChem (CID 177309236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).