tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H30FN7O2 — CID 172601531

About tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172601531) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172601531
• Molecular Formula: C25H30FN7O2
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.24
• IUPAC Name: tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cn2cc(/C(N)=N/c3ccc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)cc(F)c2n1
• InChI: InChI=1S/C25H30FN7O2/c1-15-11-32-12-16(9-20(26)23(32)29-15)22(27)30-21-8-7-17(10-28-21)31-13-18-5-6-19(14-31)33(18)24(34)35-25(2,3)4/h7-12,18-19H,5-6,13-14H2,1-4H3,(H2,27,28,30)
• InChIKey: KZEVBJPVFPDLQD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 101.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172601531) is tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cn2cc(/C(N)=N/c3ccc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)cc(F)c2n1.

What is the InChIKey of tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KZEVBJPVFPDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-15-11-32-12-16(9-20(26)23(32)29-15)22(27)30-21-8-7-17(10-28-21)31-13-18-5-6-19(14-31)33(18)24(34)35-25(2,3)4/h7-12,18-19H,5-6,13-14H2,1-4H3,(H2,27,28,30).

What are the key properties of tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172601531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).