tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate

C25H25FN6O4S — CID 146640949

About tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate

tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate (PubChem CID 146640949) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate
• PubChem CID: 146640949
• Molecular Formula: C25H25FN6O4S
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.16
• IUPAC Name: tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate
• SMILES: CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NC3c4cn(C(=O)OC(C)(C)C)cc43)nc12
• InChI: InChI=1S/C25H25FN6O4S/c1-12(2)35-17-8-13(26)6-7-16(17)29-20-19-22(28-11-27-20)37-23(31-19)21(33)30-18-14-9-32(10-15(14)18)24(34)36-25(3,4)5/h6-12,18H,1-5H3,(H,30,33)(H,27,28,29)
• InChIKey: RNDIYFSJARCNQL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate?

The IUPAC name of tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate (CID 146640949) is tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate?

The canonical SMILES for tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate is CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NC3c4cn(C(=O)OC(C)(C)C)cc43)nc12.

What is the InChIKey of tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate?

The InChIKey is RNDIYFSJARCNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-12(2)35-17-8-13(26)6-7-16(17)29-20-19-22(28-11-27-20)37-23(31-19)21(33)30-18-14-9-32(10-15(14)18)24(34)36-25(3,4)5/h6-12,18H,1-5H3,(H,30,33)(H,27,28,29).

What are the key properties of tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate?

tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate is sourced from PubChem (CID 146640949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).