2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

C24H23FN6OS — CID 58256658

IUPAC2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(N)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H23FN6OS/c1-30(2)21(32)12-20-28-17-8-5-6-15-22(14-10-11-19(26)27-13-14)29-31(23(15)24(17)33-20)18-9-4-3-7-16(18)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H2,26,27)
InChIKeyYAOIGSGEDFEFLL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.90
Rot. Bonds4

About 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (PubChem CID 58256658) has the molecular formula C24H23FN6OS and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
PubChem CID58256658
Molecular FormulaC24H23FN6OS
Molecular Weight462.55 g/mol
Exact Mass462.16
IUPAC Name2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(N)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H23FN6OS/c1-30(2)21(32)12-20-28-17-8-5-6-15-22(14-10-11-19(26)27-13-14)29-31(23(15)24(17)33-20)18-9-4-3-7-16(18)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H2,26,27)
InChIKeyYAOIGSGEDFEFLL-UHFFFAOYSA-N
XLogP3.90
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (CID 58256658) is 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(N)nc3)nn1-c1ccccc1F)CCC2.
What is the InChIKey of 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The InChIKey is YAOIGSGEDFEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6OS/c1-30(2)21(32)12-20-28-17-8-5-6-15-22(14-10-11-19(26)27-13-14)29-31(23(15)24(17)33-20)18-9-4-3-7-16(18)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H2,26,27).
What are the key properties of 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide has a molecular weight of 462.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-amino-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58256658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).