[4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

C33H34F6N6O4 — CID 87232478

About [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

[4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87232478) has the molecular formula C33H34F6N6O4 and a molecular weight of 692.66 g/mol. Its IUPAC name is [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87232478
• Molecular Formula: C33H34F6N6O4
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.25
• IUPAC Name: [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3nc(N4CCC([NH+]5CCCC5)CC4)ncc3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C29H32N6.2C2HF3O2/c30-19-21-8-10-23(11-9-21)27-26(22-6-2-1-3-7-22)18-24-20-31-29(33-28(24)32-27)35-16-12-25(13-17-35)34-14-4-5-15-34;2*3-2(4,5)1(6)7/h1-3,6-11,18,20,25H,4-5,12-17,19,30H2;2*(H,6,7)
• InChIKey: LNLIEADIFLXHDL-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 154.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (CID 87232478) is [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3nc(N4CCC([NH+]5CCCC5)CC4)ncc3cc2-c2ccccc2)cc1.

What is the InChIKey of [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is LNLIEADIFLXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6.2C2HF3O2/c30-19-21-8-10-23(11-9-21)27-26(22-6-2-1-3-7-22)18-24-20-31-29(33-28(24)32-27)35-16-12-25(13-17-35)34-14-4-5-15-34;2*3-2(4,5)1(6)7/h1-3,6-11,18,20,25H,4-5,12-17,19,30H2;2*(H,6,7).

What are the key properties of [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

[4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 692.66 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-phenyl-2-(4-pyrrolidin-1-ium-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87232478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).