1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione

C30H29FN6O3 — CID 118723800

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C30H29FN6O3/c1-4-17-36-26-28(35(3)30(39)37(29(26)38)20-21-8-12-23(31)13-9-21)33-27(36)22-10-14-24(15-11-22)40-19-18-34(2)25-7-5-6-16-32-25/h4-16H,1,17-20H2,2-3H3
InChIKeyWHANOPQEKPMJSK-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.85
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione

1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione (PubChem CID 118723800) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione
PubChem CID118723800
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C30H29FN6O3/c1-4-17-36-26-28(35(3)30(39)37(29(26)38)20-21-8-12-23(31)13-9-21)33-27(36)22-10-14-24(15-11-22)40-19-18-34(2)25-7-5-6-16-32-25/h4-16H,1,17-20H2,2-3H3
InChIKeyWHANOPQEKPMJSK-UHFFFAOYSA-N
XLogP3.85
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione (CID 118723800) is 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione is C=CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione?
The InChIKey is WHANOPQEKPMJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-4-17-36-26-28(35(3)30(39)37(29(26)38)20-21-8-12-23(31)13-9-21)33-27(36)22-10-14-24(15-11-22)40-19-18-34(2)25-7-5-6-16-32-25/h4-16H,1,17-20H2,2-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione?
1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione has a molecular weight of 540.60 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 118723800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).