6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one

C27H26F2N4O2 — CID 171454634

About 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (PubChem CID 171454634) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• PubChem CID: 171454634
• Molecular Formula: C27H26F2N4O2
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.20
• IUPAC Name: 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• SMILES: C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(F)c(OC)c4F)c(C)n3)CC1)C2
• InChI: InChI=1S/C27H26F2N4O2/c1-4-17-5-6-18-15-27(26(30)19(18)13-17)9-11-32(12-10-27)22-14-23(34)33(16(2)31-22)21-8-7-20(28)25(35-3)24(21)29/h1,5-8,13-14,26H,9-12,15,30H2,2-3H3/t26-/m1/s1
• InChIKey: WDLKJTWJGNCGOW-AREMUKBSSA-N
• XLogP: 3.65
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (CID 171454634) is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one is C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(F)c(OC)c4F)c(C)n3)CC1)C2.

What is the InChIKey of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one?

The InChIKey is WDLKJTWJGNCGOW-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-4-17-5-6-18-15-27(26(30)19(18)13-17)9-11-32(12-10-27)22-14-23(34)33(16(2)31-22)21-8-7-20(28)25(35-3)24(21)29/h1,5-8,13-14,26H,9-12,15,30H2,2-3H3/t26-/m1/s1.

What are the key properties of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one?

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one has a molecular weight of 476.53 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 171454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).