N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine

C25H27FN6O2S — CID 86698369

IUPACN-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
SMILESCOCCN1CCc2sc(Nc3cccc(CF)n3)nc2-c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C25H27FN6O2S/c1-33-13-12-31-11-10-21-23(29-25(35-21)28-22-5-3-4-18(14-26)27-22)20-16-32(30-24(20)31)15-17-6-8-19(34-2)9-7-17/h3-9,16H,10-15H2,1-2H3,(H,27,28,29)
InChIKeyVDXBPXWFCFPWAB-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.68
Rot. Bonds9

About N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine

N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine (PubChem CID 86698369) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine.

Molecular Properties

Compound NameN-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
PubChem CID86698369
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC NameN-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
SMILESCOCCN1CCc2sc(Nc3cccc(CF)n3)nc2-c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C25H27FN6O2S/c1-33-13-12-31-11-10-21-23(29-25(35-21)28-22-5-3-4-18(14-26)27-22)20-16-32(30-24(20)31)15-17-6-8-19(34-2)9-7-17/h3-9,16H,10-15H2,1-2H3,(H,27,28,29)
InChIKeyVDXBPXWFCFPWAB-UHFFFAOYSA-N
XLogP4.68
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine with MolForge

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Related Compounds

N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836635
N-(6-ethoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 53388042
N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 53388194
4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-amine
CID 70693281
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695371
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyridinyl)-1H-pyrazol-5-amine
CID 1474438
N-(2-methylpyrazol-3-yl)-4-[(12S)-12-[(4-methyl-1,3-thiazol-2-yl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 145995690
N-(2-methylpyrazol-3-yl)-4-[(12R)-12-[(4-methyl-1,3-thiazol-2-yl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 145995691
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-5-[1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl]-1,3-thiazol-2-amine
CID 45166739
2-(4-methoxyphenyl)-4-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 25332321
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 25532592
2-[4-{1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}-3,6-dihydropyridin-1(2H)-yl]ethanol
CID 50973162

Frequently Asked Questions

What is the IUPAC name of N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The IUPAC name of N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine (CID 86698369) is N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine.
What is the SMILES notation for N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The canonical SMILES for N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine is COCCN1CCc2sc(Nc3cccc(CF)n3)nc2-c2cn(Cc3ccc(OC)cc3)nc21.
What is the InChIKey of N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
The InChIKey is VDXBPXWFCFPWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-33-13-12-31-11-10-21-23(29-25(35-21)28-22-5-3-4-18(14-26)27-22)20-16-32(30-24(20)31)15-17-6-8-19(34-2)9-7-17/h3-9,16H,10-15H2,1-2H3,(H,27,28,29).
What are the key properties of N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine?
N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine has a molecular weight of 494.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(fluoromethyl)-2-pyridinyl]-9-(2-methoxyethyl)-12-[(4-methoxyphenyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine is sourced from PubChem (CID 86698369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).