N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide

C21H16F3N7O2 — CID 118421241

IUPACN-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C21H16F3N7O2/c1-2-16(32)27-13-4-3-5-14(10-13)31-11-26-17-18(25)29-20(30-19(17)31)28-12-6-8-15(9-7-12)33-21(22,23)24/h2-11H,1H2,(H,27,32)(H3,25,28,29,30)
InChIKeyDGZLHVBZVTZZIT-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.16
Rot. Bonds6

About N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118421241) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID118421241
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC NameN-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C21H16F3N7O2/c1-2-16(32)27-13-4-3-5-14(10-13)31-11-26-17-18(25)29-20(30-19(17)31)28-12-6-8-15(9-7-12)33-21(22,23)24/h2-11H,1H2,(H,27,32)(H3,25,28,29,30)
InChIKeyDGZLHVBZVTZZIT-UHFFFAOYSA-N
XLogP4.16
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-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-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 118421241) is N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is DGZLHVBZVTZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c1-2-16(32)27-13-4-3-5-14(10-13)31-11-26-17-18(25)29-20(30-19(17)31)28-12-6-8-15(9-7-12)33-21(22,23)24/h2-11H,1H2,(H,27,32)(H3,25,28,29,30).
What are the key properties of N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 455.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118421241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).