2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C40H37F4N9O2 — CID 169127927

About 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127927) has the molecular formula C40H37F4N9O2 and a molecular weight of 751.79 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127927
• Molecular Formula: C40H37F4N9O2
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.30
• IUPAC Name: 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(F)c56)ncc34)C[C@@H]2CC#N)nc(C)n1
• InChI: InChI=1S/C40H37F4N9O2/c1-23-17-27(48-24(2)47-23)8-10-32(54)53-16-15-51(21-28(53)11-13-45)38-30-19-46-36(29-6-3-5-25-7-9-31(42)34(43)33(25)29)35(44)37(30)49-39(50-38)55-22-40-12-4-14-52(40)20-26(41)18-40/h3,5-10,17,19,26,28H,4,11-12,14-16,18,20-22H2,1-2H3/b10-8+/t26-,28+,40+/m1/s1
• InChIKey: SOPRKGXKWAHZEB-KXNHWBAQSA-N
• XLogP: 6.27
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	6.27
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-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127927) is 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(F)c56)ncc34)C[C@@H]2CC#N)nc(C)n1.

What is the InChIKey of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is SOPRKGXKWAHZEB-KXNHWBAQSA-N. The full InChI is InChI=1S/C40H37F4N9O2/c1-23-17-27(48-24(2)47-23)8-10-32(54)53-16-15-51(21-28(53)11-13-45)38-30-19-46-36(29-6-3-5-25-7-9-31(42)34(43)33(25)29)35(44)37(30)49-39(50-38)55-22-40-12-4-14-52(40)20-26(41)18-40/h3,5-10,17,19,26,28H,4,11-12,14-16,18,20-22H2,1-2H3/b10-8+/t26-,28+,40+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 751.79 g/mol, XLogP of 6.27, 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-(7,8-difluoronaphthalen-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-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).