3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

C17H7Cl3N6S — CID 86668995

IUPAC3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(Cl)ncn4)c3s2)c(Cl)c1
InChIInChI=1S/C17H7Cl3N6S/c18-9-3-8(6-21)4-10(19)14(9)17-25-11-1-2-22-16(15(11)27-17)26-13-5-12(20)23-7-24-13/h1-5,7H,(H,22,23,24,26)
InChIKeyROJWMOJWPYMNOX-UHFFFAOYSA-N
MW433.71 g/mol
LogP5.72
Rot. Bonds3

About 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (PubChem CID 86668995) has the molecular formula C17H7Cl3N6S and a molecular weight of 433.71 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
PubChem CID86668995
Molecular FormulaC17H7Cl3N6S
Molecular Weight433.71 g/mol
Exact Mass431.95
IUPAC Name3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(Cl)ncn4)c3s2)c(Cl)c1
InChIInChI=1S/C17H7Cl3N6S/c18-9-3-8(6-21)4-10(19)14(9)17-25-11-1-2-22-16(15(11)27-17)26-13-5-12(20)23-7-24-13/h1-5,7H,(H,22,23,24,26)
InChIKeyROJWMOJWPYMNOX-UHFFFAOYSA-N
XLogP5.72
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile 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 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (CID 86668995) is 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is N#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(Cl)ncn4)c3s2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The InChIKey is ROJWMOJWPYMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl3N6S/c18-9-3-8(6-21)4-10(19)14(9)17-25-11-1-2-22-16(15(11)27-17)26-13-5-12(20)23-7-24-13/h1-5,7H,(H,22,23,24,26).
What are the key properties of 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile has a molecular weight of 433.71 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[(6-chloropyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 86668995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).