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

C29H30F2N4O3 — CID 171454776

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

6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (PubChem CID 171454776) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[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-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• PubChem CID: 171454776
• Molecular Formula: C29H30F2N4O3
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.23
• IUPAC Name: 6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• SMILES: COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(F)c(OC)c4F)c(C)n3)CC1)C2
• InChI: InChI=1S/C29H30F2N4O3/c1-18-33-24(16-25(36)35(18)23-9-8-22(30)27(38-3)26(23)31)34-12-10-29(11-13-34)17-20-7-6-19(5-4-14-37-2)15-21(20)28(29)32/h6-9,15-16,28H,10-14,17,32H2,1-3H3/t28-/m1/s1
• InChIKey: CVAAOCJTYOOGQW-MUUNZHRXSA-N
• XLogP: 3.67
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxyprop-1-ynyl)spiro[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-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (CID 171454776) is 6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[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-(3-methoxyprop-1-ynyl)spiro[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-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one is COCC#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-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one?

The InChIKey is CVAAOCJTYOOGQW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-18-33-24(16-25(36)35(18)23-9-8-22(30)27(38-3)26(23)31)34-12-10-29(11-13-34)17-20-7-6-19(5-4-14-37-2)15-21(20)28(29)32/h6-9,15-16,28H,10-14,17,32H2,1-3H3/t28-/m1/s1.

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

6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one has a molecular weight of 520.58 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 171454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).