2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C32H42N6O3 — CID 167080166

About 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 167080166) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167080166
• Molecular Formula: C32H42N6O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
• SMILES: C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(O3)c3ccccc3CC2(C)C)C[C@@H]1CC#N
• InChI: InChI=1S/C32H42N6O3/c1-5-27(39)38-18-17-37(20-23(38)13-15-33)28-25-12-14-32(26-11-7-6-9-22(26)19-31(32,2)3)41-29(25)35-30(34-28)40-21-24-10-8-16-36(24)4/h5-7,9,11,23-24,27,39H,1,8,10,12-14,16-21H2,2-4H3/t23-,24-,27?,32?/m0/s1
• InChIKey: YESFSOQWJNHMJR-ZDWKIUFESA-N
• XLogP: 3.66
• TPSA: 97.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 167080166) is 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(O3)c3ccccc3CC2(C)C)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

The InChIKey is YESFSOQWJNHMJR-ZDWKIUFESA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-27(39)38-18-17-37(20-23(38)13-15-33)28-25-12-14-32(26-11-7-6-9-22(26)19-31(32,2)3)41-29(25)35-30(34-28)40-21-24-10-8-16-36(24)4/h5-7,9,11,23-24,27,39H,1,8,10,12-14,16-21H2,2-4H3/t23-,24-,27?,32?/m0/s1.

What are the key properties of 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 558.73 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167080166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).