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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C36H32ClF2N7O2S — CID 170793352

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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793352) has the molecular formula C36H32ClF2N7O2S and a molecular weight of 700.22 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170793352
• Molecular Formula: C36H32ClF2N7O2S
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.20
• 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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)[C@@H](CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C36H32ClF2N7O2S/c1-44-15-4-7-24(44)21-48-36-42-33-27(11-10-26(32(33)39)25-8-2-5-22-6-3-9-28(37)31(22)25)34(43-36)45-16-17-46(23(20-45)12-13-40)35(47)29(38)19-30-41-14-18-49-30/h2-3,5-6,8-11,14,18-19,23-24H,4,7,12,15-17,20-21H2,1H3/b29-19-/t23-,24-/m0/s1
• InChIKey: IADPKEOHWQKNBO-COIXXJPMSA-N
• XLogP: 7.11
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	7.11
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)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793352) 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)/C(F)=C/c3nccs3)[C@@H](CC#N)C2)c2ccc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is IADPKEOHWQKNBO-COIXXJPMSA-N. The full InChI is InChI=1S/C36H32ClF2N7O2S/c1-44-15-4-7-24(44)21-48-36-42-33-27(11-10-26(32(33)39)25-8-2-5-22-6-3-9-28(37)31(22)25)34(43-36)45-16-17-46(23(20-45)12-13-40)35(47)29(38)19-30-41-14-18-49-30/h2-3,5-6,8-11,14,18-19,23-24H,4,7,12,15-17,20-21H2,1H3/b29-19-/t23-,24-/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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 700.22 g/mol, XLogP of 7.11, 8 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)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).