N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide

C28H24FN7O3 — CID 123170110

IUPACN-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide
SMILESCNCC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C28H24FN7O3/c1-31-14-4-9-24(37)34-19-6-3-7-21(16-19)36-27-25(26(30)32-17-33-27)35(28(36)38)20-10-12-22(13-11-20)39-23-8-2-5-18(29)15-23/h2-13,15-17,31H,14H2,1H3,(H,34,37)(H2,30,32,33)
InChIKeyRREWVBSQMCMQAA-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.80
Rot. Bonds8

About N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide

N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide (PubChem CID 123170110) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide
PubChem CID123170110
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC NameN-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide
SMILESCNCC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C28H24FN7O3/c1-31-14-4-9-24(37)34-19-6-3-7-21(16-19)36-27-25(26(30)32-17-33-27)35(28(36)38)20-10-12-22(13-11-20)39-23-8-2-5-18(29)15-23/h2-13,15-17,31H,14H2,1H3,(H,34,37)(H2,30,32,33)
InChIKeyRREWVBSQMCMQAA-UHFFFAOYSA-N
XLogP3.80
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide 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 N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide?
The IUPAC name of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide (CID 123170110) is N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide?
The canonical SMILES for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide is CNCC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide?
The InChIKey is RREWVBSQMCMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-31-14-4-9-24(37)34-19-6-3-7-21(16-19)36-27-25(26(30)32-17-33-27)35(28(36)38)20-10-12-22(13-11-20)39-23-8-2-5-18(29)15-23/h2-13,15-17,31H,14H2,1H3,(H,34,37)(H2,30,32,33).
What are the key properties of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide?
N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide has a molecular weight of 525.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 123170110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).