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'}

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Related Compounds

N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420935
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
CID 118421069
N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
CID 118420633
9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 118420629
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159551195
9-phenyl-N-[4-(trifluoromethoxy)phenyl]purin-2-amine
CID 85470488
N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426308
N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361564

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).