N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine

C25H27FN6 — CID 137401228

IUPACN-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine
SMILESC=C(Nc1ccc(F)cn1)N1c2nc(-c3cccc(N(C)C)c3)ccc2N2CCCC1C2
InChIInChI=1S/C25H27FN6/c1-17(28-24-12-9-19(26)15-27-24)32-21-8-5-13-31(16-21)23-11-10-22(29-25(23)32)18-6-4-7-20(14-18)30(2)3/h4,6-7,9-12,14-15,21H,1,5,8,13,16H2,2-3H3,(H,27,28)
InChIKeyGNEDZGHLDZSWLA-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.72
Rot. Bonds5

About N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine

N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine (PubChem CID 137401228) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine
PubChem CID137401228
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC NameN-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine
SMILESC=C(Nc1ccc(F)cn1)N1c2nc(-c3cccc(N(C)C)c3)ccc2N2CCCC1C2
InChIInChI=1S/C25H27FN6/c1-17(28-24-12-9-19(26)15-27-24)32-21-8-5-13-31(16-21)23-11-10-22(29-25(23)32)18-6-4-7-20(14-18)30(2)3/h4,6-7,9-12,14-15,21H,1,5,8,13,16H2,2-3H3,(H,27,28)
InChIKeyGNEDZGHLDZSWLA-UHFFFAOYSA-N
XLogP4.72
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
(9R)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969152
(9S)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969228
(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293382
(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969157
N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine
CID 137400679
N-[1-[5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137399812
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9S)-5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350702
N-[1-[5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137401011
(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974226
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969061

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine?
The IUPAC name of N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine (CID 137401228) is N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine.
What is the SMILES notation for N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine?
The canonical SMILES for N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine is C=C(Nc1ccc(F)cn1)N1c2nc(-c3cccc(N(C)C)c3)ccc2N2CCCC1C2.
What is the InChIKey of N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine?
The InChIKey is GNEDZGHLDZSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-17(28-24-12-9-19(26)15-27-24)32-21-8-5-13-31(16-21)23-11-10-22(29-25(23)32)18-6-4-7-20(14-18)30(2)3/h4,6-7,9-12,14-15,21H,1,5,8,13,16H2,2-3H3,(H,27,28).
What are the key properties of N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine?
N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine has a molecular weight of 430.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 137401228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).