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

C22H23Cl2N9O — CID 177309235

IUPAC2-[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
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN4C(=O)CCC4C3)nc21
InChIInChI=1S/C22H23Cl2N9O/c1-2-31-11-26-19-20(25-9-17-27-15-7-13(23)14(24)8-16(15)28-17)29-22(30-21(19)31)32-5-6-33-12(10-32)3-4-18(33)34/h7-8,11-12H,2-6,9-10H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyQDYPLRGNSOEQOY-UHFFFAOYSA-N
MW500.39 g/mol
LogP3.45
Rot. Bonds5

About 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

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 (PubChem CID 177309235) has the molecular formula C22H23Cl2N9O and a molecular weight of 500.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177309235
Molecular FormulaC22H23Cl2N9O
Molecular Weight500.39 g/mol
Exact Mass499.14
IUPAC Name2-[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
SMILESCCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN4C(=O)CCC4C3)nc21
InChIInChI=1S/C22H23Cl2N9O/c1-2-31-11-26-19-20(25-9-17-27-15-7-13(23)14(24)8-16(15)28-17)29-22(30-21(19)31)32-5-6-33-12(10-32)3-4-18(33)34/h7-8,11-12H,2-6,9-10H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyQDYPLRGNSOEQOY-UHFFFAOYSA-N
XLogP3.45
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCN4C(=O)CCC4C3)nc21.
What is the InChIKey of 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?
The InChIKey is QDYPLRGNSOEQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N9O/c1-2-31-11-26-19-20(25-9-17-27-15-7-13(23)14(24)8-16(15)28-17)29-22(30-21(19)31)32-5-6-33-12(10-32)3-4-18(33)34/h7-8,11-12H,2-6,9-10H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of 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?
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 has a molecular weight of 500.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177309235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).