2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile

C37H44ClFN8O2 — CID 163512644

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 163512644) has the molecular formula C37H44ClFN8O2 and a molecular weight of 687.26 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 163512644
• Molecular Formula: C37H44ClFN8O2
• Molecular Weight: 687.26 g/mol
• Exact Mass: 686.33
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CCN4CC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C37H44ClFN8O2/c1-43-16-6-9-29(43)25-49-37-41-32-24-45(33-11-5-8-26-7-4-10-31(38)35(26)33)18-14-30(32)36(42-37)46-19-20-47(28(23-46)13-15-40)34(48)12-2-3-17-44-21-27(39)22-44/h2,4-5,7-8,10-12,27-29H,3,6,9,13-14,16-25H2,1H3/b12-2+/t28-,29-/m0/s1
• InChIKey: OHZGQHXCQYUOPU-GLROYVPXSA-N
• XLogP: 4.85
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.26
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile (CID 163512644) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CCN4CC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is OHZGQHXCQYUOPU-GLROYVPXSA-N. The full InChI is InChI=1S/C37H44ClFN8O2/c1-43-16-6-9-29(43)25-49-37-41-32-24-45(33-11-5-8-26-7-4-10-31(38)35(26)33)18-14-30(32)36(42-37)46-19-20-47(28(23-46)13-15-40)34(48)12-2-3-17-44-21-27(39)22-44/h2,4-5,7-8,10-12,27-29H,3,6,9,13-14,16-25H2,1H3/b12-2+/t28-,29-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 687.26 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163512644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).