2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C39H36ClF2N7O2 — CID 170793526

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793526) has the molecular formula C39H36ClF2N7O2 and a molecular weight of 708.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170793526
• Molecular Formula: C39H36ClF2N7O2
• Molecular Weight: 708.21 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc(/C=C(\F)C(=O)N2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(Cl)c56)ccc34)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C39H36ClF2N7O2/c1-24-7-3-10-26(44-24)21-33(41)38(50)49-20-19-48(22-27(49)16-17-43)37-31-15-14-30(29-12-4-8-25-9-5-13-32(40)34(25)29)35(42)36(31)45-39(46-37)51-23-28-11-6-18-47(28)2/h3-5,7-10,12-15,21,27-28H,6,11,16,18-20,22-23H2,1-2H3/b33-21-/t27-,28-/m0/s1
• InChIKey: JVVGTPYVAMDKME-WXBRHGIYSA-N
• XLogP: 7.36
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.21
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793526) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc(/C=C(\F)C(=O)N2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(Cl)c56)ccc34)C[C@@H]2CC#N)n1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is JVVGTPYVAMDKME-WXBRHGIYSA-N. The full InChI is InChI=1S/C39H36ClF2N7O2/c1-24-7-3-10-26(44-24)21-33(41)38(50)49-20-19-48(22-27(49)16-17-43)37-31-15-14-30(29-12-4-8-25-9-5-13-32(40)34(25)29)35(42)36(31)45-39(46-37)51-23-28-11-6-18-47(28)2/h3-5,7-10,12-15,21,27-28H,6,11,16,18-20,22-23H2,1-2H3/b33-21-/t27-,28-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 708.21 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(6-methyl-2-pyridinyl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).