3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione

C28H40N8O3 — CID 66995676

IUPAC3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
SMILESCCCCCn1c(=O)c2c(nc(Cc3ccn[nH]3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C28H40N8O3/c1-3-5-6-15-36-27(38)25-26(35(28(36)39)16-12-20-7-9-21(29)10-8-20)32-24(18-22-11-13-31-33-22)34(25)17-14-30-19-23(37)4-2/h7-11,13,23,30,37H,3-6,12,14-19,29H2,1-2H3,(H,31,33)
InChIKeyQUWJOGSZSBJIFK-UHFFFAOYSA-N
MW536.68 g/mol
LogP2.05
Rot. Bonds15

About 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione (PubChem CID 66995676) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
PubChem CID66995676
Molecular FormulaC28H40N8O3
Molecular Weight536.68 g/mol
Exact Mass536.32
IUPAC Name3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione
SMILESCCCCCn1c(=O)c2c(nc(Cc3ccn[nH]3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C28H40N8O3/c1-3-5-6-15-36-27(38)25-26(35(28(36)39)16-12-20-7-9-21(29)10-8-20)32-24(18-22-11-13-31-33-22)34(25)17-14-30-19-23(37)4-2/h7-11,13,23,30,37H,3-6,12,14-19,29H2,1-2H3,(H,31,33)
InChIKeyQUWJOGSZSBJIFK-UHFFFAOYSA-N
XLogP2.05
TPSA148.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione (CID 66995676) is 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione is CCCCCn1c(=O)c2c(nc(Cc3ccn[nH]3)n2CCNCC(O)CC)n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione?
The InChIKey is QUWJOGSZSBJIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-3-5-6-15-36-27(38)25-26(35(28(36)39)16-12-20-7-9-21(29)10-8-20)32-24(18-22-11-13-31-33-22)34(25)17-14-30-19-23(37)4-2/h7-11,13,23,30,37H,3-6,12,14-19,29H2,1-2H3,(H,31,33).
What are the key properties of 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione?
3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 536.68 g/mol, XLogP of 2.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-8-(1H-pyrazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).