2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C30H35FN6O2 — CID 167092592

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 167092592) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167092592
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC2(CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H35FN6O2/c1-20(31)28(38)37-15-14-36(18-22(37)10-12-32)27-24-16-30(11-9-21-6-3-4-8-25(21)30)17-26(24)33-29(34-27)39-19-23-7-5-13-35(23)2/h3-4,6,8,22-23H,1,5,7,9-11,13-19H2,2H3/t22-,23-,30?/m0/s1
• InChIKey: UNEIMDJYTBXMCP-ADQBINQZSA-N
• XLogP: 3.35
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 167092592) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC2(CCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is UNEIMDJYTBXMCP-ADQBINQZSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-20(31)28(38)37-15-14-36(18-22(37)10-12-32)27-24-16-30(11-9-21-6-3-4-8-25(21)30)17-26(24)33-29(34-27)39-19-23-7-5-13-35(23)2/h3-4,6,8,22-23H,1,5,7,9-11,13-19H2,2H3/t22-,23-,30?/m0/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 530.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167092592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).