5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C21H19FN6O2S — CID 138525194

IUPAC5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCOCCN(c1cc(F)ncn1)c1ccc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C21H19FN6O2S/c1-30-9-8-28(17-10-15(22)25-11-26-17)16-5-2-12-13(27-16)3-4-14-18(12)19-20(31-14)21(29)24-7-6-23-19/h2-5,10-11,23H,6-9H2,1H3,(H,24,29)
InChIKeyRESRYBWXYDRXBK-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.32
Rot. Bonds5

About 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 138525194) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID138525194
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCOCCN(c1cc(F)ncn1)c1ccc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C21H19FN6O2S/c1-30-9-8-28(17-10-15(22)25-11-26-17)16-5-2-12-13(27-16)3-4-14-18(12)19-20(31-14)21(29)24-7-6-23-19/h2-5,10-11,23H,6-9H2,1H3,(H,24,29)
InChIKeyRESRYBWXYDRXBK-UHFFFAOYSA-N
XLogP3.32
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 138525194) is 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is COCCN(c1cc(F)ncn1)c1ccc2c(ccc3sc4c(c32)NCCNC4=O)n1.
What is the InChIKey of 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is RESRYBWXYDRXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-30-9-8-28(17-10-15(22)25-11-26-17)16-5-2-12-13(27-16)3-4-14-18(12)19-20(31-14)21(29)24-7-6-23-19/h2-5,10-11,23H,6-9H2,1H3,(H,24,29).
What are the key properties of 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 438.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 138525194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).