2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid

C24H30F2N4O3 — CID 154922257

About 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid

2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid (PubChem CID 154922257) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid.

Molecular Properties

• Compound Name: 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid
• PubChem CID: 154922257
• Molecular Formula: C24H30F2N4O3
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.23
• IUPAC Name: 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid
• SMILES: O=CO.OCCN1CCC2(CCc3c(NCC4CC4(F)F)nc(-c4ccccc4)nc32)CC1
• InChI: InChI=1S/C23H28F2N4O.CH2O2/c24-23(25)14-17(23)15-26-21-18-6-7-22(8-10-29(11-9-22)12-13-30)19(18)27-20(28-21)16-4-2-1-3-5-16;2-1-3/h1-5,17,30H,6-15H2,(H,26,27,28);1H,(H,2,3)
• InChIKey: XXTDZAHHSDRIGT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid?

The IUPAC name of 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid (CID 154922257) is 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid.

What is the SMILES notation for 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid?

The canonical SMILES for 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid is O=CO.OCCN1CCC2(CCc3c(NCC4CC4(F)F)nc(-c4ccccc4)nc32)CC1.

What is the InChIKey of 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid?

The InChIKey is XXTDZAHHSDRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O.CH2O2/c24-23(25)14-17(23)15-26-21-18-6-7-22(8-10-29(11-9-22)12-13-30)19(18)27-20(28-21)16-4-2-1-3-5-16;2-1-3/h1-5,17,30H,6-15H2,(H,26,27,28);1H,(H,2,3).

What are the key properties of 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid?

2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid has a molecular weight of 460.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid is sourced from PubChem (CID 154922257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).