methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate

C20H19N5O4S — CID 142587243

About methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate

methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate (PubChem CID 142587243) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate
• PubChem CID: 142587243
• Molecular Formula: C20H19N5O4S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.12
• IUPAC Name: methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(Nc2ccc3c(n2)C(C)(C)OC3=O)cc1NCc1nccs1
• InChI: InChI=1S/C20H19N5O4S/c1-20(2)17-11(19(27)29-20)4-5-14(25-17)24-15-8-13(12(9-23-15)18(26)28-3)22-10-16-21-6-7-30-16/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
• InChIKey: JDNLYUZZLLTDHZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate?

The IUPAC name of methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate (CID 142587243) is methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate is COC(=O)c1cnc(Nc2ccc3c(n2)C(C)(C)OC3=O)cc1NCc1nccs1.

What is the InChIKey of methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate?

The InChIKey is JDNLYUZZLLTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-20(2)17-11(19(27)29-20)4-5-14(25-17)24-15-8-13(12(9-23-15)18(26)28-3)22-10-16-21-6-7-30-16/h4-9H,10H2,1-3H3,(H2,22,23,24,25).

What are the key properties of methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate?

methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(7,7-dimethyl-5-oxofuro[3,4-b]pyridin-2-yl)amino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 142587243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).