2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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

C38H36F3N11O2 — CID 176509835

About 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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 176509835) has the molecular formula C38H36F3N11O2 and a molecular weight of 735.78 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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: 176509835
• Molecular Formula: C38H36F3N11O2
• Molecular Weight: 735.78 g/mol
• Exact Mass: 735.30
• IUPAC Name: 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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: Cc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5nc(N)cc6cccc(F)c56)ncc34)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C38H36F3N11O2/c1-22-44-12-9-25(46-22)6-7-30(53)52-15-14-50(20-26(52)8-11-42)36-27-18-45-35(34-31-23(16-29(43)47-34)4-2-5-28(31)40)32(41)33(27)48-37(49-36)54-21-38-10-3-13-51(38)19-24(39)17-38/h2,4-7,9,12,16,18,24,26H,3,8,10,13-15,17,19-21H2,1H3,(H2,43,47)/b7-6+/t24-,26+,38+/m1/s1
• InChIKey: WFKLRYGJGRMCFD-UPNLWUPXSA-N
• XLogP: 4.80
• TPSA: 163.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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 176509835) is 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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 Cc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5nc(N)cc6cccc(F)c56)ncc34)C[C@@H]2CC#N)n1.

What is the InChIKey of 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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 WFKLRYGJGRMCFD-UPNLWUPXSA-N. The full InChI is InChI=1S/C38H36F3N11O2/c1-22-44-12-9-25(46-22)6-7-30(53)52-15-14-50(20-26(52)8-11-42)36-27-18-45-35(34-31-23(16-29(43)47-34)4-2-5-28(31)40)32(41)33(27)48-37(49-36)54-21-38-10-3-13-51(38)19-24(39)17-38/h2,4-7,9,12,16,18,24,26H,3,8,10,13-15,17,19-21H2,1H3,(H2,43,47)/b7-6+/t24-,26+,38+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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-(3-amino-8-fluoroisoquinolin-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 735.78 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-amino-8-fluoroisoquinolin-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 176509835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).