2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H33F2N7O2 — CID 167139210

About 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167139210) has the molecular formula C32H33F2N7O2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167139210
• Molecular Formula: C32H33F2N7O2
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4[C@H]4C[C@H]4C5)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H33F2N7O2/c1-18(33)31(42)41-12-11-40(16-21(41)8-9-35)30-25-15-36-28(23-7-3-5-19-13-20-14-24(20)26(19)23)27(34)29(25)37-32(38-30)43-17-22-6-4-10-39(22)2/h3,5,7,15,20-22,24H,1,4,6,8,10-14,16-17H2,2H3/t20-,21+,22+,24+/m1/s1
• InChIKey: WFIOMJRNILMMPR-VCHRRKICSA-N
• XLogP: 4.38
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167139210) is 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4[C@H]4C[C@H]4C5)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WFIOMJRNILMMPR-VCHRRKICSA-N. The full InChI is InChI=1S/C32H33F2N7O2/c1-18(33)31(42)41-12-11-40(16-21(41)8-9-35)30-25-15-36-28(23-7-3-5-19-13-20-14-24(20)26(19)23)27(34)29(25)37-32(38-30)43-17-22-6-4-10-39(22)2/h3,5,7,15,20-22,24H,1,4,6,8,10-14,16-17H2,2H3/t20-,21+,22+,24+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 585.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).