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

C34H35ClFN7O2 — CID 167140433

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

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167140433) has the molecular formula C34H35ClFN7O2 and a molecular weight of 628.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167140433
• Molecular Formula: C34H35ClFN7O2
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3nc(-c4cccc5c4C4CC4C5)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H35ClFN7O2/c1-2-28(44)43-12-11-41(18-23(43)7-9-37)32-26-15-27(35)30(24-6-3-5-20-13-21-14-25(21)29(20)24)38-31(26)39-33(40-32)45-19-34-8-4-10-42(34)17-22(36)16-34/h2-3,5-6,15,21-23,25H,1,4,7-8,10-14,16-19H2/t21?,22-,23+,25?,34?/m1/s1
• InChIKey: CLNRBYDNSUFVJY-JUHZVWCTSA-N
• XLogP: 5.08
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	5.08
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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167140433) is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3nc(-c4cccc5c4C4CC4C5)c(Cl)cc23)C[C@@H]1CC#N.

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

The InChIKey is CLNRBYDNSUFVJY-JUHZVWCTSA-N. The full InChI is InChI=1S/C34H35ClFN7O2/c1-2-28(44)43-12-11-41(18-23(43)7-9-37)32-26-15-27(35)30(24-6-3-5-20-13-21-14-25(21)29(20)24)38-31(26)39-33(40-32)45-19-34-8-4-10-42(34)17-22(36)16-34/h2-3,5-6,15,21-23,25H,1,4,7-8,10-14,16-19H2/t21?,22-,23+,25?,34?/m1/s1.

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

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 628.15 g/mol, XLogP of 5.08, 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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).