5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine

C22H23N7S — CID 88942044

IUPAC5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine
SMILESCCNc1ccc(-c2nn(-c3ccncc3C)c3c2CCCc2nc(N)sc2-3)cn1
InChIInChI=1S/C22H23N7S/c1-3-25-18-8-7-14(12-26-18)19-15-5-4-6-16-21(30-22(23)27-16)20(15)29(28-19)17-9-10-24-11-13(17)2/h7-12H,3-6H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyKJVJSJFNJOITGW-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.26
Rot. Bonds4

About 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine

5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine (PubChem CID 88942044) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine.

Molecular Properties

Compound Name5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine
PubChem CID88942044
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine
SMILESCCNc1ccc(-c2nn(-c3ccncc3C)c3c2CCCc2nc(N)sc2-3)cn1
InChIInChI=1S/C22H23N7S/c1-3-25-18-8-7-14(12-26-18)19-15-5-4-6-16-21(30-22(23)27-16)20(15)29(28-19)17-9-10-24-11-13(17)2/h7-12H,3-6H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyKJVJSJFNJOITGW-UHFFFAOYSA-N
XLogP4.26
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine?
The IUPAC name of 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine (CID 88942044) is 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine.
What is the SMILES notation for 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine?
The canonical SMILES for 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine is CCNc1ccc(-c2nn(-c3ccncc3C)c3c2CCCc2nc(N)sc2-3)cn1.
What is the InChIKey of 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine?
The InChIKey is KJVJSJFNJOITGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7S/c1-3-25-18-8-7-14(12-26-18)19-15-5-4-6-16-21(30-22(23)27-16)20(15)29(28-19)17-9-10-24-11-13(17)2/h7-12H,3-6H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine?
5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine has a molecular weight of 417.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylamino)-3-pyridinyl]-3-(3-methyl-4-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-amine is sourced from PubChem (CID 88942044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).