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

C20H24ClN7O5S2 — CID 87076744

IUPAC2-[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
SMILESCNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3Cl)c3nc(N)nc(c23)SC1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClN7O2S.CH4O3S/c1-9-6-23-12(15(20)16(9)29-3)7-27-17-14-11(26-27)4-10(5-13(28)22-2)8-30-18(14)25-19(21)24-17;1-5(2,3)4/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25);1H3,(H,2,3,4)
InChIKeyVSYRAPTWCUNBLT-UHFFFAOYSA-N
MW542.04 g/mol
LogP1.95
Rot. Bonds5

About 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

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 (PubChem CID 87076744) has the molecular formula C20H24ClN7O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87076744
Molecular FormulaC20H24ClN7O5S2
Molecular Weight542.04 g/mol
Exact Mass541.10
IUPAC Name2-[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
SMILESCNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3Cl)c3nc(N)nc(c23)SC1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClN7O2S.CH4O3S/c1-9-6-23-12(15(20)16(9)29-3)7-27-17-14-11(26-27)4-10(5-13(28)22-2)8-30-18(14)25-19(21)24-17;1-5(2,3)4/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25);1H3,(H,2,3,4)
InChIKeyVSYRAPTWCUNBLT-UHFFFAOYSA-N
XLogP1.95
TPSA175.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3Cl)c3nc(N)nc(c23)SC1.CS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is VSYRAPTWCUNBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2S.CH4O3S/c1-9-6-23-12(15(20)16(9)29-3)7-27-17-14-11(26-27)4-10(5-13(28)22-2)8-30-18(14)25-19(21)24-17;1-5(2,3)4/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25);1H3,(H,2,3,4).
What are the key properties of 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?
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 has a molecular weight of 542.04 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87076744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).