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

C16H18N6OS — CID 24811284

IUPAC3-[(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
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC3)c1C
InChIInChI=1S/C16H18N6OS/c1-8-6-18-11(9(2)13(8)23-3)7-22-14-12-10(21-22)4-5-24-15(12)20-16(17)19-14/h6H,4-5,7H2,1-3H3,(H2,17,19,20)
InChIKeyBZHPRMYWOXZLBT-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.13
Rot. Bonds3

About 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

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 (PubChem CID 24811284) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID24811284
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name3-[(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
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC3)c1C
InChIInChI=1S/C16H18N6OS/c1-8-6-18-11(9(2)13(8)23-3)7-22-14-12-10(21-22)4-5-24-15(12)20-16(17)19-14/h6H,4-5,7H2,1-3H3,(H2,17,19,20)
InChIKeyBZHPRMYWOXZLBT-UHFFFAOYSA-N
XLogP2.13
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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
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-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-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]-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
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
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
4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylpyrazolo[5,4-d]pyrimidin-6-amine
CID 143021211
2-[6-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),5,7,11-pentaen-11-yl]-1-morpholin-4-ylethanone
CID 59311543
2-[6-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),5,7,11-pentaen-11-yl]-N,N-diethylacetamide
CID 59311579
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC3)c1C.
What is the InChIKey of 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?
The InChIKey is BZHPRMYWOXZLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-8-6-18-11(9(2)13(8)23-3)7-22-14-12-10(21-22)4-5-24-15(12)20-16(17)19-14/h6H,4-5,7H2,1-3H3,(H2,17,19,20).
What are the key properties of 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?
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 has a molecular weight of 342.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24811284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).