2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide

C21H21Cl2N11O — CID 175135385

IUPAC2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
SMILESCCn1nc(C)cc1NC(=O)Cn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N)nc21
InChIInChI=1S/C21H21Cl2N11O/c1-3-34-16(4-10(2)32-34)29-17(35)8-33-9-26-18-19(30-21(24)31-20(18)33)25-7-15-27-13-5-11(22)12(23)6-14(13)28-15/h4-6,9H,3,7-8H2,1-2H3,(H,27,28)(H,29,35)(H3,24,25,30,31)
InChIKeyRISCJRGCCHOUTO-UHFFFAOYSA-N
MW514.38 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide

2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide (PubChem CID 175135385) has the molecular formula C21H21Cl2N11O and a molecular weight of 514.38 g/mol. Its IUPAC name is 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
PubChem CID175135385
Molecular FormulaC21H21Cl2N11O
Molecular Weight514.38 g/mol
Exact Mass513.13
IUPAC Name2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
SMILESCCn1nc(C)cc1NC(=O)Cn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N)nc21
InChIInChI=1S/C21H21Cl2N11O/c1-3-34-16(4-10(2)32-34)29-17(35)8-33-9-26-18-19(30-21(24)31-20(18)33)25-7-15-27-13-5-11(22)12(23)6-14(13)28-15/h4-6,9H,3,7-8H2,1-2H3,(H,27,28)(H,29,35)(H3,24,25,30,31)
InChIKeyRISCJRGCCHOUTO-UHFFFAOYSA-N
XLogP3.37
TPSA157.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide?
The IUPAC name of 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) is 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide is CCn1nc(C)cc1NC(=O)Cn1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N)nc21.
What is the InChIKey of 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide?
The InChIKey is RISCJRGCCHOUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N11O/c1-3-34-16(4-10(2)32-34)29-17(35)8-33-9-26-18-19(30-21(24)31-20(18)33)25-7-15-27-13-5-11(22)12(23)6-14(13)28-15/h4-6,9H,3,7-8H2,1-2H3,(H,27,28)(H,29,35)(H3,24,25,30,31).
What are the key properties of 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide?
2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide has a molecular weight of 514.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]purin-9-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 175135385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).