tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H33FN6O4S — CID 137480569

About tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 137480569) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 137480569
• Molecular Formula: C28H33FN6O4S
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.23
• IUPAC Name: tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)c4C3)sc2n1
• InChI: InChI=1S/C28H33FN6O4S/c1-14-5-8-18-22(30)23(40-26(18)31-14)25(36)32-15-9-19-20(38-13-15)10-21(33-24(19)29)34-11-16-6-7-17(12-34)35(16)27(37)39-28(2,3)4/h5,8,10,15-17H,6-7,9,11-13,30H2,1-4H3,(H,32,36)
• InChIKey: POSUTJXXCRQYPF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 137480569) is tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)c4C3)sc2n1.

What is the InChIKey of tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is POSUTJXXCRQYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-14-5-8-18-22(30)23(40-26(18)31-14)25(36)32-15-9-19-20(38-13-15)10-21(33-24(19)29)34-11-16-6-7-17(12-34)35(16)27(37)39-28(2,3)4/h5,8,10,15-17H,6-7,9,11-13,30H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 137480569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).