N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane

C31H36F2N6O4S — CID 159318042

About N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane

N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane (PubChem CID 159318042) has the molecular formula C31H36F2N6O4S and a molecular weight of 626.73 g/mol. Its IUPAC name is N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane.

Molecular Properties

• Compound Name: N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
• PubChem CID: 159318042
• Molecular Formula: C31H36F2N6O4S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.25
• IUPAC Name: N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
• SMILES: CCCOCC.CCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc4[nH]ccc4c3)nc12
• InChI: InChI=1S/C26H24F2N6O3S.C5H12O/c1-2-37-21-13-16(18-5-3-6-20(22(18)28)34-38(35,36)10-4-8-27)12-19-23(21)32-26(33-24(19)29)17-11-15-7-9-30-25(15)31-14-17;1-3-5-6-4-2/h3,5-7,9,11-14,34H,2,4,8,10H2,1H3,(H,30,31)(H2,29,32,33);3-5H2,1-2H3
• InChIKey: LDKAFOOTNDACIP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The IUPAC name of N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane (CID 159318042) is N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane.

What is the SMILES notation for N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The canonical SMILES for N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane is CCCOCC.CCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cnc4[nH]ccc4c3)nc12.

What is the InChIKey of N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

The InChIKey is LDKAFOOTNDACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3S.C5H12O/c1-2-37-21-13-16(18-5-3-6-20(22(18)28)34-38(35,36)10-4-8-27)12-19-23(21)32-26(33-24(19)29)17-11-15-7-9-30-25(15)31-14-17;1-3-5-6-4-2/h3,5-7,9,11-14,34H,2,4,8,10H2,1H3,(H,30,31)(H2,29,32,33);3-5H2,1-2H3.

What are the key properties of N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane?

N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane has a molecular weight of 626.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane is sourced from PubChem (CID 159318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).