(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

C22H26FN7O2 — CID 71118540

IUPAC(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCCCn1cnc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4nc[nH]c34)cc(F)c21
InChIInChI=1S/C22H26FN7O2/c1-2-3-5-30-12-26-16-8-14(7-15(23)20(16)30)18-19-21(25-11-24-19)28-22(27-18)29-6-4-13(10-31)17(32)9-29/h7-8,11-13,17,31-32H,2-6,9-10H2,1H3,(H,24,25,27,28)/t13-,17+/m1/s1
InChIKeyLVHAPPIAKFXBCO-DYVFJYSZSA-N
MW439.50 g/mol
LogP2.49
Rot. Bonds6

About (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 71118540) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID71118540
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCCCn1cnc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4nc[nH]c34)cc(F)c21
InChIInChI=1S/C22H26FN7O2/c1-2-3-5-30-12-26-16-8-14(7-15(23)20(16)30)18-19-21(25-11-24-19)28-22(27-18)29-6-4-13(10-31)17(32)9-29/h7-8,11-13,17,31-32H,2-6,9-10H2,1H3,(H,24,25,27,28)/t13-,17+/m1/s1
InChIKeyLVHAPPIAKFXBCO-DYVFJYSZSA-N
XLogP2.49
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 71118540) is (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is CCCCn1cnc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4nc[nH]c34)cc(F)c21.
What is the InChIKey of (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is LVHAPPIAKFXBCO-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-2-3-5-30-12-26-16-8-14(7-15(23)20(16)30)18-19-21(25-11-24-19)28-22(27-18)29-6-4-13(10-31)17(32)9-29/h7-8,11-13,17,31-32H,2-6,9-10H2,1H3,(H,24,25,27,28)/t13-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 439.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[6-(1-butyl-7-fluorobenzimidazol-5-yl)-7H-purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 71118540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).