N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C19H17FN4S — CID 166632570

IUPACN-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc(CNc2ncnc3c2sc2nc(C)cc(C)c23)c(F)c1
InChIInChI=1S/C19H17FN4S/c1-10-4-5-13(14(20)6-10)8-21-18-17-16(22-9-23-18)15-11(2)7-12(3)24-19(15)25-17/h4-7,9H,8H2,1-3H3,(H,21,22,23)
InChIKeyCAKYHLSPNKXGKK-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.92
Rot. Bonds3

About N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 166632570) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID166632570
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC NameN-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1ccc(CNc2ncnc3c2sc2nc(C)cc(C)c23)c(F)c1
InChIInChI=1S/C19H17FN4S/c1-10-4-5-13(14(20)6-10)8-21-18-17-16(22-9-23-18)15-11(2)7-12(3)24-19(15)25-17/h4-7,9H,8H2,1-3H3,(H,21,22,23)
InChIKeyCAKYHLSPNKXGKK-UHFFFAOYSA-N
XLogP4.92
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
7,8,9-Trimethylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 702319
8-Methyl-11-thia-9,14,16-triazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
CID 13331515
12-Ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 25190900
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Pyridothieno[3,2-d]pyrimidine deriv. 74
CID 5328422
Pyridothieno[3,2-d]pyrimidine deriv. 75
CID 5328423
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 75
CID 6539984

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 166632570) is N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1ccc(CNc2ncnc3c2sc2nc(C)cc(C)c23)c(F)c1.
What is the InChIKey of N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is CAKYHLSPNKXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c1-10-4-5-13(14(20)6-10)8-21-18-17-16(22-9-23-18)15-11(2)7-12(3)24-19(15)25-17/h4-7,9H,8H2,1-3H3,(H,21,22,23).
What are the key properties of N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 352.44 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methylphenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 166632570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).