4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine

C21H20N8O — CID 59279274

IUPAC4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESNC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C21H20N8O/c22-21(5-7-29(8-6-21)19-17-18(24-11-23-17)25-12-26-19)20-27-15-3-1-2-14(16(15)28-20)13-4-9-30-10-13/h1-4,9-12H,5-8,22H2,(H,27,28)(H,23,24,25,26)
InChIKeyPJJGTPLNQOPRDB-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.94
Rot. Bonds3

About 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine

4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine (PubChem CID 59279274) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine
PubChem CID59279274
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESNC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C21H20N8O/c22-21(5-7-29(8-6-21)19-17-18(24-11-23-17)25-12-26-19)20-27-15-3-1-2-14(16(15)28-20)13-4-9-30-10-13/h1-4,9-12H,5-8,22H2,(H,27,28)(H,23,24,25,26)
InChIKeyPJJGTPLNQOPRDB-UHFFFAOYSA-N
XLogP2.94
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine?
The IUPAC name of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine (CID 59279274) is 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine.
What is the SMILES notation for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine?
The canonical SMILES for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine is NC1(c2nc3c(-c4ccoc4)cccc3[nH]2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine?
The InChIKey is PJJGTPLNQOPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c22-21(5-7-29(8-6-21)19-17-18(24-11-23-17)25-12-26-19)20-27-15-3-1-2-14(16(15)28-20)13-4-9-30-10-13/h1-4,9-12H,5-8,22H2,(H,27,28)(H,23,24,25,26).
What are the key properties of 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine?
4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine has a molecular weight of 400.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1-(7H-purin-6-yl)piperidin-4-amine is sourced from PubChem (CID 59279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).