2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C33H30F3N7O3 — CID 170793537

About 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170793537) has the molecular formula C33H30F3N7O3 and a molecular weight of 629.64 g/mol. Its IUPAC name is 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170793537
• Molecular Formula: C33H30F3N7O3
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CCC1CN(c2nc(OCC3CCCN3)nc3c(F)c(-c4c(O)cccc4F)ccc23)CCN1C(=O)/C(F)=C/c1ccccn1
• InChI: InChI=1S/C33H30F3N7O3/c34-25-7-3-8-27(44)28(25)23-9-10-24-30(29(23)36)40-33(46-19-21-6-4-14-39-21)41-31(24)42-15-16-43(22(18-42)11-12-37)32(45)26(35)17-20-5-1-2-13-38-20/h1-3,5,7-10,13,17,21-22,39,44H,4,6,11,14-16,18-19H2/b26-17-
• InChIKey: LQRLNBBJFOWVPI-ONUIUJJFSA-N
• XLogP: 4.75
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170793537) is 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is N#CCC1CN(c2nc(OCC3CCCN3)nc3c(F)c(-c4c(O)cccc4F)ccc23)CCN1C(=O)/C(F)=C/c1ccccn1.

What is the InChIKey of 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is LQRLNBBJFOWVPI-ONUIUJJFSA-N. The full InChI is InChI=1S/C33H30F3N7O3/c34-25-7-3-8-27(44)28(25)23-9-10-24-30(29(23)36)40-33(46-19-21-6-4-14-39-21)41-31(24)42-15-16-43(22(18-42)11-12-37)32(45)26(35)17-20-5-1-2-13-38-20/h1-3,5,7-10,13,17,21-22,39,44H,4,6,11,14-16,18-19H2/b26-17-.

What are the key properties of 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 629.64 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyrrolidin-2-ylmethoxy)quinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170793537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).