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

C20H25N7OS — CID 59311626

IUPAC3-[(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
SMILESCNCCC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C20H25N7OS/c1-11-8-23-15(12(2)17(11)28-4)9-27-18-16-14(26-27)7-13(5-6-22-3)10-29-19(16)25-20(21)24-18/h7-8,22H,5-6,9-10H2,1-4H3,(H2,21,24,25)
InChIKeyQTPPXVCSSXOGEY-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 59311626) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59311626
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name3-[(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
SMILESCNCCC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C20H25N7OS/c1-11-8-23-15(12(2)17(11)28-4)9-27-18-16-14(26-27)7-13(5-6-22-3)10-29-19(16)25-20(21)24-18/h7-8,22H,5-6,9-10H2,1-4H3,(H2,21,24,25)
InChIKeyQTPPXVCSSXOGEY-UHFFFAOYSA-N
XLogP2.58
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
2-[6-amino-3-[(3-chloro-4-methoxy-5-methyl-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-methylacetamide;methanesulfonic acid
CID 87076744
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-(2-pyrrolidin-1-ylethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamic acid
CID 67279665
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,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
4-chloro-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylpyrazolo[5,4-d]pyrimidin-6-amine
CID 143021211
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1.
What is the InChIKey of 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?
The InChIKey is QTPPXVCSSXOGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-11-8-23-15(12(2)17(11)28-4)9-27-18-16-14(26-27)7-13(5-6-22-3)10-29-19(16)25-20(21)24-18/h7-8,22H,5-6,9-10H2,1-4H3,(H2,21,24,25).
What are the key properties of 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?
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 has a molecular weight of 411.54 g/mol, XLogP of 2.58, 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-[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 is sourced from PubChem (CID 59311626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).