tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C29H31F2N7O3S — CID 24772172

About tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 24772172) has the molecular formula C29H31F2N7O3S and a molecular weight of 595.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 24772172
• Molecular Formula: C29H31F2N7O3S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.22
• IUPAC Name: tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CN(c1ccc2nc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cn3)sc2n1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H31F2N7O3S/c1-29(2,3)41-28(40)38-13-11-19(12-14-38)33-25(39)17-5-9-23(32-16-17)35-27-34-21-7-10-24(36-26(21)42-27)37(4)22-8-6-18(30)15-20(22)31/h5-10,15-16,19H,11-14H2,1-4H3,(H,33,39)(H,32,34,35)
• InChIKey: WLEXMHQNHDXBLE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 24772172) is tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CN(c1ccc2nc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)cn3)sc2n1)c1ccc(F)cc1F.

What is the InChIKey of tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is WLEXMHQNHDXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O3S/c1-29(2,3)41-28(40)38-13-11-19(12-14-38)33-25(39)17-5-9-23(32-16-17)35-27-34-21-7-10-24(36-26(21)42-27)37(4)22-8-6-18(30)15-20(22)31/h5-10,15-16,19H,11-14H2,1-4H3,(H,33,39)(H,32,34,35).

What are the key properties of tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24772172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).