4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile

C27H24FN5O2 — CID 171454894

About 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile

4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile (PubChem CID 171454894) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile
• PubChem CID: 171454894
• Molecular Formula: C27H24FN5O2
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.19
• IUPAC Name: 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile
• SMILES: C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(O)c4F)c(C)n3)CC1)C2
• InChI: InChI=1S/C27H24FN5O2/c1-3-17-4-5-18-14-27(26(30)20(18)12-17)8-10-32(11-9-27)22-13-23(34)33(16(2)31-22)21-7-6-19(15-29)25(35)24(21)28/h1,4-7,12-13,26,35H,8-11,14,30H2,2H3/t26-/m1/s1
• InChIKey: QNHLIDAQZBQOEW-AREMUKBSSA-N
• XLogP: 3.08
• TPSA: 108.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile?

The IUPAC name of 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile (CID 171454894) is 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile.

What is the SMILES notation for 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile?

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

What is the InChIKey of 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile?

The InChIKey is QNHLIDAQZBQOEW-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-3-17-4-5-18-14-27(26(30)20(18)12-17)8-10-32(11-9-27)22-13-23(34)33(16(2)31-22)21-7-6-19(15-29)25(35)24(21)28/h1,4-7,12-13,26,35H,8-11,14,30H2,2H3/t26-/m1/s1.

What are the key properties of 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile?

4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile has a molecular weight of 469.52 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 171454894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).