3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione

C27H35FN8O3 — CID 66995857

IUPAC3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3nccnc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C27H35FN8O3/c1-3-12-36-26(38)23-25(35(27(36)39)13-9-19-7-5-6-8-20(19)29)32-22(18-21-24(28)31-11-10-30-21)34(23)15-14-33(4-2)16-17-37/h5-8,10-11,37H,3-4,9,12-18,29H2,1-2H3
InChIKeyDSPNFEUBODJFBO-UHFFFAOYSA-N
MW538.63 g/mol
LogP1.43
Rot. Bonds13

About 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione

3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione (PubChem CID 66995857) has the molecular formula C27H35FN8O3 and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione
PubChem CID66995857
Molecular FormulaC27H35FN8O3
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3nccnc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O
InChIInChI=1S/C27H35FN8O3/c1-3-12-36-26(38)23-25(35(27(36)39)13-9-19-7-5-6-8-20(19)29)32-22(18-21-24(28)31-11-10-30-21)34(23)15-14-33(4-2)16-17-37/h5-8,10-11,37H,3-4,9,12-18,29H2,1-2H3
InChIKeyDSPNFEUBODJFBO-UHFFFAOYSA-N
XLogP1.43
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione (CID 66995857) is 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3nccnc3F)n2CCN(CC)CCO)n(CCc2ccccc2N)c1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione?
The InChIKey is DSPNFEUBODJFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O3/c1-3-12-36-26(38)23-25(35(27(36)39)13-9-19-7-5-6-8-20(19)29)32-22(18-21-24(28)31-11-10-30-21)34(23)15-14-33(4-2)16-17-37/h5-8,10-11,37H,3-4,9,12-18,29H2,1-2H3.
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione?
3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione has a molecular weight of 538.63 g/mol, XLogP of 1.43, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-8-[(3-fluoropyrazin-2-yl)methyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66995857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).