3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

C20H24F3N7OS — CID 59311481

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NCCC(F)(F)F)C3)c1C
InChIInChI=1S/C20H24F3N7OS/c1-10-7-26-14(11(2)16(10)31-3)8-30-17-15-13(29-30)6-12(25-5-4-20(21,22)23)9-32-18(15)28-19(24)27-17/h7,12,25H,4-6,8-9H2,1-3H3,(H2,24,27,28)
InChIKeyWBNLCFYPNPLSPV-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.04
Rot. Bonds6

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (PubChem CID 59311481) has the molecular formula C20H24F3N7OS and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
PubChem CID59311481
Molecular FormulaC20H24F3N7OS
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NCCC(F)(F)F)C3)c1C
InChIInChI=1S/C20H24F3N7OS/c1-10-7-26-14(11(2)16(10)31-3)8-30-17-15-13(29-30)6-12(25-5-4-20(21,22)23)9-32-18(15)28-19(24)27-17/h7,12,25H,4-6,8-9H2,1-3H3,(H2,24,27,28)
InChIKeyWBNLCFYPNPLSPV-UHFFFAOYSA-N
XLogP3.04
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
CID 67280177
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-propan-2-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
CID 59311474
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(2-methylbutyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
CID 67478620
11-N-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-methyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine
CID 59311399
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N,11-N-dimethyl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine;hydrochloride
CID 68592900
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-piperidin-1-yl-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 59311390
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 24811284
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-[2-(methylamino)ethyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-amine
CID 59311626
tert-butyl N-[11-[2-(cyclobutylamino)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamate
CID 67478615
ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59311408
[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate
CID 87384762
tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59311621

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine (CID 59311481) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(NCCC(F)(F)F)C3)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
The InChIKey is WBNLCFYPNPLSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7OS/c1-10-7-26-14(11(2)16(10)31-3)8-30-17-15-13(29-30)6-12(25-5-4-20(21,22)23)9-32-18(15)28-19(24)27-17/h7,12,25H,4-6,8-9H2,1-3H3,(H2,24,27,28).
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine has a molecular weight of 467.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-N-(3,3,3-trifluoropropyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6,11-diamine is sourced from PubChem (CID 59311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).