2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline

C17H16FN5S — CID 169074858

IUPAC2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline
SMILESCSc1ncc2c(n1)N1CCN=C1C(c1c(C)ccc(N)c1F)=C2
InChIInChI=1S/C17H16FN5S/c1-9-3-4-12(19)14(18)13(9)11-7-10-8-21-17(24-2)22-15(10)23-6-5-20-16(11)23/h3-4,7-8H,5-6,19H2,1-2H3
InChIKeyWXZUYKUKGSQVML-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.00
Rot. Bonds2

About 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline

2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline (PubChem CID 169074858) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline
PubChem CID169074858
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline
SMILESCSc1ncc2c(n1)N1CCN=C1C(c1c(C)ccc(N)c1F)=C2
InChIInChI=1S/C17H16FN5S/c1-9-3-4-12(19)14(18)13(9)11-7-10-8-21-17(24-2)22-15(10)23-6-5-20-16(11)23/h3-4,7-8H,5-6,19H2,1-2H3
InChIKeyWXZUYKUKGSQVML-UHFFFAOYSA-N
XLogP3.00
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline with MolForge

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Related Compounds

4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 169074712
4-[4-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-methylsulfanylpyrimidine
CID 155798706
4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline
CID 141205506
7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine
CID 169075045
5-methyl-2,4-bis(methylsulfanyl)pyrimidine
CID 11401210
6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine
CID 172701811
N,N,5-trimethyl-2-methylsulfanylpyrimidin-4-amine
CID 134834110
7-bromo-12-[(2S)-1,2,3-trimethylaziridin-1-ium-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaene
CID 163609560
5-methyl-2-methylsulfanyl-4-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 163343960
2,3-difluoro-4-methylaniline;ethane
CID 145013768
7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde
CID 175368494
6-methyl-2-methylsulfanyl-7,8-dihydropyrido[2,3-d]pyrimidine
CID 70111819

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline?
The IUPAC name of 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline (CID 169074858) is 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline.
What is the SMILES notation for 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline?
The canonical SMILES for 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline is CSc1ncc2c(n1)N1CCN=C1C(c1c(C)ccc(N)c1F)=C2.
What is the InChIKey of 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline?
The InChIKey is WXZUYKUKGSQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-9-3-4-12(19)14(18)13(9)11-7-10-8-21-17(24-2)22-15(10)23-6-5-20-16(11)23/h3-4,7-8H,5-6,19H2,1-2H3.
What are the key properties of 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline?
2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline has a molecular weight of 341.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline is sourced from PubChem (CID 169074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).