3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H18F3N7O2 — CID 23585432

IUPAC3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)32-12-3-1-2-11(7-12)27-19-29-17-15(25-8-26-17)18(30-19)28-14-10-5-4-9(6-10)13(14)16(24)31/h1-5,7-10,13-14H,6H2,(H2,24,31)(H3,25,26,27,28,29,30)
InChIKeyRFFXSLKAAQNKJB-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.08
Rot. Bonds6

About 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 23585432) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID23585432
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)32-12-3-1-2-11(7-12)27-19-29-17-15(25-8-26-17)18(30-19)28-14-10-5-4-9(6-10)13(14)16(24)31/h1-5,7-10,13-14H,6H2,(H2,24,31)(H3,25,26,27,28,29,30)
InChIKeyRFFXSLKAAQNKJB-UHFFFAOYSA-N
XLogP3.08
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-[(Z)-2-aminoethenyl]anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143489925
3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118689248
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123416299
3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59240693
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155133504
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 123507368

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 23585432) is 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RFFXSLKAAQNKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c21-20(22,23)32-12-3-1-2-11(7-12)27-19-29-17-15(25-8-26-17)18(30-19)28-14-10-5-4-9(6-10)13(14)16(24)31/h1-5,7-10,13-14H,6H2,(H2,24,31)(H3,25,26,27,28,29,30).
What are the key properties of 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 23585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).