2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C39H35ClF3N9O2 — CID 169127775

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127775) has the molecular formula C39H35ClF3N9O2 and a molecular weight of 754.22 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127775
• Molecular Formula: C39H35ClF3N9O2
• Molecular Weight: 754.22 g/mol
• Exact Mass: 753.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1ncc(F)c(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C39H35ClF3N9O2/c1-23-45-19-30(42)31(47-23)9-10-32(53)52-16-15-50(21-26(52)11-13-44)37-28-18-46-35(27-7-2-5-24-6-3-8-29(40)33(24)27)34(43)36(28)48-38(49-37)54-22-39-12-4-14-51(39)20-25(41)17-39/h2-3,5-10,18-19,25-26H,4,11-12,14-17,20-22H2,1H3/b10-9+/t25-,26+,39+/m1/s1
• InChIKey: ALFOQRXMYHHWJK-HDEWBUKCSA-N
• XLogP: 6.47
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127775) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1ncc(F)c(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@@H]2CC#N)n1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is ALFOQRXMYHHWJK-HDEWBUKCSA-N. The full InChI is InChI=1S/C39H35ClF3N9O2/c1-23-45-19-30(42)31(47-23)9-10-32(53)52-16-15-50(21-26(52)11-13-44)37-28-18-46-35(27-7-2-5-24-6-3-8-29(40)33(24)27)34(43)36(28)48-38(49-37)54-22-39-12-4-14-51(39)20-25(41)17-39/h2-3,5-10,18-19,25-26H,4,11-12,14-17,20-22H2,1H3/b10-9+/t25-,26+,39+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 754.22 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-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-[(E)-3-(5-fluoro-2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).