2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H37F2N7O2 — CID 167139272

About 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139272) has the molecular formula C35H37F2N7O2 and a molecular weight of 625.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139272
• Molecular Formula: C35H37F2N7O2
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.30
• IUPAC Name: 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5c4[C@@H]4CC[C@@H]4C5)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H37F2N7O2/c1-2-28(45)44-14-13-42(19-24(44)9-11-38)33-27-17-39-31(26-6-3-5-22-15-21-7-8-25(21)29(22)26)30(37)32(27)40-34(41-33)46-20-35-10-4-12-43(35)18-23(36)16-35/h2-3,5-6,17,21,23-25H,1,4,7-10,12-16,18-20H2/t21-,23-,24+,25-,35+/m1/s1
• InChIKey: RXAJDVGVQVDBQF-WPHBRNCPSA-N
• XLogP: 4.95
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	4.95
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-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139272) is 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5c4[C@@H]4CC[C@@H]4C5)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is RXAJDVGVQVDBQF-WPHBRNCPSA-N. The full InChI is InChI=1S/C35H37F2N7O2/c1-2-28(45)44-14-13-42(19-24(44)9-11-38)33-27-17-39-31(26-6-3-5-22-15-21-7-8-25(21)29(22)26)30(37)32(27)40-34(41-33)46-20-35-10-4-12-43(35)18-23(36)16-35/h2-3,5-6,17,21,23-25H,1,4,7-10,12-16,18-20H2/t21-,23-,24+,25-,35+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 625.72 g/mol, XLogP of 4.95, 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-[(2aR,7aR)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).