1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C21H17ClFN5O3S — CID 134209663

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134209663) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• PubChem CID: 134209663
• Molecular Formula: C21H17ClFN5O3S
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.07
• IUPAC Name: 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• SMILES: COc1cc(F)ccc1-c1c(NC(=O)Nc2cnc(OC)c(Cl)c2)cnc2sc(C)nc12
• InChI: InChI=1S/C21H17ClFN5O3S/c1-10-26-18-17(13-5-4-11(23)6-16(13)30-2)15(9-25-20(18)32-10)28-21(29)27-12-7-14(22)19(31-3)24-8-12/h4-9H,1-3H3,(H2,27,28,29)
• InChIKey: GTFRKIQBNKMQFV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134209663) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is COc1cc(F)ccc1-c1c(NC(=O)Nc2cnc(OC)c(Cl)c2)cnc2sc(C)nc12.

What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The InChIKey is GTFRKIQBNKMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-10-26-18-17(13-5-4-11(23)6-16(13)30-2)15(9-25-20(18)32-10)28-21(29)27-12-7-14(22)19(31-3)24-8-12/h4-9H,1-3H3,(H2,27,28,29).

What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 473.92 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134209663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).