7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

C27H27N7O3 — CID 122506030

IUPAC7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(N5CCOCC5)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C27H27N7O3/c35-26-24-25(34(18-6-7-18)27(36)31-26)30-23(33(24)16-17-4-2-1-3-5-17)15-22-28-20-9-8-19(14-21(20)29-22)32-10-12-37-13-11-32/h1-5,8-9,14,18H,6-7,10-13,15-16H2,(H,28,29)(H,31,35,36)
InChIKeyHSSNSHFUCPKNBY-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.57
Rot. Bonds6

About 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122506030) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122506030
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(N5CCOCC5)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C27H27N7O3/c35-26-24-25(34(18-6-7-18)27(36)31-26)30-23(33(24)16-17-4-2-1-3-5-17)15-22-28-20-9-8-19(14-21(20)29-22)32-10-12-37-13-11-32/h1-5,8-9,14,18H,6-7,10-13,15-16H2,(H,28,29)(H,31,35,36)
InChIKeyHSSNSHFUCPKNBY-UHFFFAOYSA-N
XLogP2.57
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122506030) is 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(N5CCOCC5)cc4[nH]3)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is HSSNSHFUCPKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c35-26-24-25(34(18-6-7-18)27(36)31-26)30-23(33(24)16-17-4-2-1-3-5-17)15-22-28-20-9-8-19(14-21(20)29-22)32-10-12-37-13-11-32/h1-5,8-9,14,18H,6-7,10-13,15-16H2,(H,28,29)(H,31,35,36).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 497.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122506030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).