N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine

C27H32FN5 — CID 137401172

IUPACN-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine
SMILESC=C(Nc1ccncc1C)N1CCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21
InChIInChI=1S/C27H32FN5/c1-19-18-29-14-13-23(19)30-20(2)33-16-8-15-32(5)25-12-7-11-24(31-26(25)33)21-9-6-10-22(17-21)27(3,4)28/h6,9-14,17-18H,2,7-8,15-16H2,1,3-5H3,(H,29,30)
InChIKeySFODTBZRDMDFRT-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.84
Rot. Bonds5

About N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine

N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine (PubChem CID 137401172) has the molecular formula C27H32FN5 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine.

Molecular Properties

Compound NameN-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine
PubChem CID137401172
Molecular FormulaC27H32FN5
Molecular Weight445.59 g/mol
Exact Mass445.26
IUPAC NameN-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine
SMILESC=C(Nc1ccncc1C)N1CCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21
InChIInChI=1S/C27H32FN5/c1-19-18-29-14-13-23(19)30-20(2)33-16-8-15-32(5)25-12-7-11-24(31-26(25)33)21-9-6-10-22(17-21)27(3,4)28/h6,9-14,17-18H,2,7-8,15-16H2,1,3-5H3,(H,29,30)
InChIKeySFODTBZRDMDFRT-UHFFFAOYSA-N
XLogP5.84
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine with MolForge

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Related Compounds

N-[1-[2-[3-(1,1-difluoroethyl)phenyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-3-fluoropyridin-4-amine
CID 137401364
N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline
CID 137400469
3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline
CID 137400315
1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine
CID 137401058
N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine
CID 137401136
N-[1-[2-[5-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]-5-methylpyridin-3-amine
CID 137400804
1-(2-fluoropropan-2-yl)-3-(4-methylphenyl)benzene
CID 143454027
N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide
CID 171984443
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
1-(3-chlorophenyl)-N-(3-methyl-4-pyridinyl)pyrazole-4-carboxamide
CID 98783333
3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63672038
1-tert-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881214

Frequently Asked Questions

What is the IUPAC name of N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine?
The IUPAC name of N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine (CID 137401172) is N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine.
What is the SMILES notation for N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine?
The canonical SMILES for N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine is C=C(Nc1ccncc1C)N1CCCN(C)C2=CCC=C(c3cccc(C(C)(C)F)c3)N=C21.
What is the InChIKey of N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine?
The InChIKey is SFODTBZRDMDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5/c1-19-18-29-14-13-23(19)30-20(2)33-16-8-15-32(5)25-12-7-11-24(31-26(25)33)21-9-6-10-22(17-21)27(3,4)28/h6,9-14,17-18H,2,7-8,15-16H2,1,3-5H3,(H,29,30).
What are the key properties of N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine?
N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine has a molecular weight of 445.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[9-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,6,8-triazabicyclo[5.5.0]dodeca-1(12),7,9-trien-6-yl]ethenyl]-3-methylpyridin-4-amine is sourced from PubChem (CID 137401172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).