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-ethylacetamide

C21H25N7O2S — CID 24766026

IUPAC2-[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-ethylacetamide
SMILESCCNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C21H25N7O2S/c1-5-23-16(29)7-13-6-14-17-19(25-21(22)26-20(17)31-10-13)28(27-14)9-15-12(3)18(30-4)11(2)8-24-15/h6,8H,5,7,9-10H2,1-4H3,(H,23,29)(H2,22,25,26)
InChIKeyYSZBDWSRKNNYOX-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.49
Rot. Bonds6

About 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-ethylacetamide

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-ethylacetamide (PubChem CID 24766026) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 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-ethylacetamide.

Molecular Properties

Compound Name2-[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-ethylacetamide
PubChem CID24766026
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name2-[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-ethylacetamide
SMILESCCNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C21H25N7O2S/c1-5-23-16(29)7-13-6-14-17-19(25-21(22)26-20(17)31-10-13)28(27-14)9-15-12(3)18(30-4)11(2)8-24-15/h6,8H,5,7,9-10H2,1-4H3,(H,23,29)(H2,22,25,26)
InChIKeyYSZBDWSRKNNYOX-UHFFFAOYSA-N
XLogP2.49
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-ethylacetamide with MolForge

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Related Compounds

2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
Ds-2248
CID 59311617
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 47088000
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-(2-fluoroethyl)acetamide
CID 46893020
6-amino-3-[(3-chloro-4-methoxypyridin-2-yl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide
CID 56953356
1-[6-Amino-3-[(3-chloro-4-methoxy-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]-4,4-difluorobutan-1-one
CID 58201191
2-[6-amino-3-[(5-fluoro-4-methoxy-3-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
CID 58201219
[6-Amino-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 59311388
6-Amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol
CID 59311393
tert-butyl N-[11-[2-(3-fluoroazetidin-1-yl)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),5,7,11-pentaen-6-yl]carbamate
CID 59311413
3-[(4-methoxy-3,5-dimethylpyridin-2-yl)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
11-[2-(3-Fluoroazetidin-1-yl)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),5,7,11-pentaen-6-amine
CID 59311500

Frequently Asked Questions

What is the IUPAC name of 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-ethylacetamide?
The IUPAC name of 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-ethylacetamide (CID 24766026) is 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-ethylacetamide.
What is the SMILES notation for 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-ethylacetamide?
The canonical SMILES for 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-ethylacetamide is CCNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1.
What is the InChIKey of 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-ethylacetamide?
The InChIKey is YSZBDWSRKNNYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-5-23-16(29)7-13-6-14-17-19(25-21(22)26-20(17)31-10-13)28(27-14)9-15-12(3)18(30-4)11(2)8-24-15/h6,8H,5,7,9-10H2,1-4H3,(H,23,29)(H2,22,25,26).
What are the key properties of 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-ethylacetamide?
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-ethylacetamide has a molecular weight of 439.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-ethylacetamide is sourced from PubChem (CID 24766026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).