2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C41H40F3N9O2 — CID 170195364

About 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170195364) has the molecular formula C41H40F3N9O2 and a molecular weight of 747.83 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170195364
• Molecular Formula: C41H40F3N9O2
• Molecular Weight: 747.83 g/mol
• Exact Mass: 747.33
• IUPAC Name: 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6ccnc(C)n6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H40F3N9O2/c1-3-30-33(43)10-8-26-6-4-7-31(35(26)30)37-36(44)38-32(21-47-37)39(50-40(49-38)55-24-41-14-5-17-52(41)22-27(42)20-41)51-18-19-53(29(23-51)12-15-45)34(54)11-9-28-13-16-46-25(2)48-28/h4,6-11,13,16,21,27,29H,3,5,12,14,17-20,22-24H2,1-2H3/b11-9+/t27-,29+,41+/m1/s1
• InChIKey: RTBFLIBTDGVXMW-GKHWKVEASA-N
• XLogP: 6.38
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.83
LogP ≤ 5	6.38
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-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170195364) is 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/c6ccnc(C)n6)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is RTBFLIBTDGVXMW-GKHWKVEASA-N. The full InChI is InChI=1S/C41H40F3N9O2/c1-3-30-33(43)10-8-26-6-4-7-31(35(26)30)37-36(44)38-32(21-47-37)39(50-40(49-38)55-24-41-14-5-17-52(41)22-27(42)20-41)51-18-19-53(29(23-51)12-15-45)34(54)11-9-28-13-16-46-25(2)48-28/h4,6-11,13,16,21,27,29H,3,5,12,14,17-20,22-24H2,1-2H3/b11-9+/t27-,29+,41+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 747.83 g/mol, XLogP of 6.38, 9 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-ethyl-7-fluoronaphthalen-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-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170195364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).