N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide

C26H27N7O5 — CID 45270544

IUPACN-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C26H27N7O5/c1-3-32-24(35)21-23(33(26(32)36)13-6-14-37-2)31-22(30-21)16-9-11-17(12-10-16)38-15-20(34)29-25-27-18-7-4-5-8-19(18)28-25/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,30,31)(H2,27,28,29,34)
InChIKeyPFHDEXCGRYGQEY-UHFFFAOYSA-N
MW517.55 g/mol
LogP2.50
Rot. Bonds10

About N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide

N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide (PubChem CID 45270544) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
PubChem CID45270544
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC NameN-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C26H27N7O5/c1-3-32-24(35)21-23(33(26(32)36)13-6-14-37-2)31-22(30-21)16-9-11-17(12-10-16)38-15-20(34)29-25-27-18-7-4-5-8-19(18)28-25/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,30,31)(H2,27,28,29,34)
InChIKeyPFHDEXCGRYGQEY-UHFFFAOYSA-N
XLogP2.50
TPSA148.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide (CID 45270544) is N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)nc2n(CCCOC)c1=O.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The InChIKey is PFHDEXCGRYGQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-3-32-24(35)21-23(33(26(32)36)13-6-14-37-2)31-22(30-21)16-9-11-17(12-10-16)38-15-20(34)29-25-27-18-7-4-5-8-19(18)28-25/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,30,31)(H2,27,28,29,34).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide has a molecular weight of 517.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide is sourced from PubChem (CID 45270544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).