6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide

C18H12ClFN6OS — CID 123371227

IUPAC6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1
InChIInChI=1S/C18H12ClFN6OS/c19-10-2-1-3-11(20)14(10)18-26-12-4-5-22-17(15(12)28-18)23-7-9-6-13(16(21)27)25-8-24-9/h1-6,8H,7H2,(H2,21,27)(H,22,23)
InChIKeyPYKCGAAQEAQSSA-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.65
Rot. Bonds5

About 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide

6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide (PubChem CID 123371227) has the molecular formula C18H12ClFN6OS and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide
PubChem CID123371227
Molecular FormulaC18H12ClFN6OS
Molecular Weight414.85 g/mol
Exact Mass414.05
IUPAC Name6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1
InChIInChI=1S/C18H12ClFN6OS/c19-10-2-1-3-11(20)14(10)18-26-12-4-5-22-17(15(12)28-18)23-7-9-6-13(16(21)27)25-8-24-9/h1-6,8H,7H2,(H2,21,27)(H,22,23)
InChIKeyPYKCGAAQEAQSSA-UHFFFAOYSA-N
XLogP3.65
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide (CID 123371227) is 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CNc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1.
What is the InChIKey of 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide?
The InChIKey is PYKCGAAQEAQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6OS/c19-10-2-1-3-11(20)14(10)18-26-12-4-5-22-17(15(12)28-18)23-7-9-6-13(16(21)27)25-8-24-9/h1-6,8H,7H2,(H2,21,27)(H,22,23).
What are the key properties of 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide?
6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123371227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).