2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide

C26H29N5O5 — CID 11755364

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccc(CO)c4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O5/c1-3-12-30-24-22(25(34)31(13-4-2)26(30)35)28-23(29-24)18-8-10-20(11-9-18)36-16-21(33)27-19-7-5-6-17(14-19)15-32/h5-11,14,32H,3-4,12-13,15-16H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyIKPNQPBRORGICT-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.88
Rot. Bonds10

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide (PubChem CID 11755364) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
PubChem CID11755364
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccc(CO)c4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O5/c1-3-12-30-24-22(25(34)31(13-4-2)26(30)35)28-23(29-24)18-8-10-20(11-9-18)36-16-21(33)27-19-7-5-6-17(14-19)15-32/h5-11,14,32H,3-4,12-13,15-16H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyIKPNQPBRORGICT-UHFFFAOYSA-N
XLogP2.88
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 11561073
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
CID 45268867
N-[3-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)acetamide
CID 60629869
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 100941473
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 122418820
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]pentanamide
CID 100985618

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide (CID 11755364) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccc(CO)c4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide?
The InChIKey is IKPNQPBRORGICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-3-12-30-24-22(25(34)31(13-4-2)26(30)35)28-23(29-24)18-8-10-20(11-9-18)36-16-21(33)27-19-7-5-6-17(14-19)15-32/h5-11,14,32H,3-4,12-13,15-16H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 11755364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).