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

C30H33F2N5O2 — CID 171454770

About 6-[(1S)-1-amino-6-[3-(dimethylamino)prop-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-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (PubChem CID 171454770) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-[3-(dimethylamino)prop-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-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• PubChem CID: 171454770
• Molecular Formula: C30H33F2N5O2
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.26
• IUPAC Name: 6-[(1S)-1-amino-6-[3-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
• SMILES: COc1c(F)ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccc(C#CCN(C)C)cc3[C@H]4N)cc2=O)c1F
• InChI: InChI=1S/C30H33F2N5O2/c1-19-34-25(17-26(38)37(19)24-10-9-23(31)28(39-4)27(24)32)36-14-11-30(12-15-36)18-21-8-7-20(6-5-13-35(2)3)16-22(21)29(30)33/h7-10,16-17,29H,11-15,18,33H2,1-4H3/t29-/m1/s1
• InChIKey: YUQQDKXWSVIHTG-GDLZYMKVSA-N
• XLogP: 3.58
• TPSA: 76.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	3.58
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-(dimethylamino)prop-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-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one (CID 171454770) is 6-[(1S)-1-amino-6-[3-(dimethylamino)prop-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-(dimethylamino)prop-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-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one is COc1c(F)ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccc(C#CCN(C)C)cc3[C@H]4N)cc2=O)c1F.

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

The InChIKey is YUQQDKXWSVIHTG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c1-19-34-25(17-26(38)37(19)24-10-9-23(31)28(39-4)27(24)32)36-14-11-30(12-15-36)18-21-8-7-20(6-5-13-35(2)3)16-22(21)29(30)33/h7-10,16-17,29H,11-15,18,33H2,1-4H3/t29-/m1/s1.

What are the key properties of 6-[(1S)-1-amino-6-[3-(dimethylamino)prop-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-(dimethylamino)prop-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 533.62 g/mol, XLogP of 3.58, 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-(dimethylamino)prop-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 171454770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).