3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione

C26H35N7O4 — CID 66996435

IUPAC3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncco3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C26H35N7O4/c1-3-11-33-25(35)23-24(32(26(33)36)12-9-19-5-7-20(27)8-6-19)29-21(18-22-28-10-17-37-22)31(23)14-13-30(4-2)15-16-34/h5-8,10,17,34H,3-4,9,11-16,18,27H2,1-2H3
InChIKeyFINVIYHXMODGEB-UHFFFAOYSA-N
MW509.61 g/mol
LogP1.49
Rot. Bonds13

About 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione (PubChem CID 66996435) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione
PubChem CID66996435
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Name3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncco3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C26H35N7O4/c1-3-11-33-25(35)23-24(32(26(33)36)12-9-19-5-7-20(27)8-6-19)29-21(18-22-28-10-17-37-22)31(23)14-13-30(4-2)15-16-34/h5-8,10,17,34H,3-4,9,11-16,18,27H2,1-2H3
InChIKeyFINVIYHXMODGEB-UHFFFAOYSA-N
XLogP1.49
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione (CID 66996435) is 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ncco3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione?
The InChIKey is FINVIYHXMODGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-3-11-33-25(35)23-24(32(26(33)36)12-9-19-5-7-20(27)8-6-19)29-21(18-22-28-10-17-37-22)31(23)14-13-30(4-2)15-16-34/h5-8,10,17,34H,3-4,9,11-16,18,27H2,1-2H3.
What are the key properties of 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione?
3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione has a molecular weight of 509.61 g/mol, XLogP of 1.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-(1,3-oxazol-2-ylmethyl)-1-propylpurine-2,6-dione is sourced from PubChem (CID 66996435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).