3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)

C56H52F3N13O7 — CID 157049538

About 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)

3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone) (PubChem CID 157049538) has the molecular formula C56H52F3N13O7 and a molecular weight of 1076.11 g/mol. Its IUPAC name is 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone).

Molecular Properties

• Compound Name: 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)
• PubChem CID: 157049538
• Molecular Formula: C56H52F3N13O7
• Molecular Weight: 1076.11 g/mol
• Exact Mass: 1075.41
• IUPAC Name: 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)
• SMILES: NC1CC(O)C1.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CC4CC(O)C4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CC4CC(O)C4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12
• InChI: InChI=1S/2C19H17FN4O2.C14H9FN4O2.C4H9NO/c2*20-13-7-11(6-12(8-13)17(26)5-10-3-14(25)4-10)15-1-2-16-18(24-15)19(21)23-9-22-16;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;5-3-1-4(6)2-3/h2*1-2,6-10,14,25H,3-5H2,(H2,21,22,23);1-6H,(H,20,21)(H2,16,17,18);3-4,6H,1-2,5H2
• InChIKey: AAAOUYOPYRIACM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 352.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1076.11
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)?

The IUPAC name of 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone) (CID 157049538) is 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone).

What is the SMILES notation for 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)?

The canonical SMILES for 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone) is NC1CC(O)C1.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CC4CC(O)C4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)CC4CC(O)C4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(C(=O)O)c3)nc12.

What is the InChIKey of 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)?

The InChIKey is AAAOUYOPYRIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17FN4O2.C14H9FN4O2.C4H9NO/c2*20-13-7-11(6-12(8-13)17(26)5-10-3-14(25)4-10)15-1-2-16-18(24-15)19(21)23-9-22-16;15-9-4-7(3-8(5-9)14(20)21)10-1-2-11-12(19-10)13(16)18-6-17-11;5-3-1-4(6)2-3/h2*1-2,6-10,14,25H,3-5H2,(H2,21,22,23);1-6H,(H,20,21)(H2,16,17,18);3-4,6H,1-2,5H2.

What are the key properties of 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone)?

3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone) has a molecular weight of 1076.11 g/mol, XLogP of 7.09, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminocyclobutan-1-ol;3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorobenzoic acid;bis(1-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]-2-(3-hydroxycyclobutyl)ethanone) is sourced from PubChem (CID 157049538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).