2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

C37H36F2N8O3 — CID 170793601

About 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 170793601) has the molecular formula C37H36F2N8O3 and a molecular weight of 678.74 g/mol. Its IUPAC name is 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• PubChem CID: 170793601
• Molecular Formula: C37H36F2N8O3
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.29
• IUPAC Name: 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C32H25F2N7O3.C5H11N/c1-44-32-38-29-24(8-7-23(28(29)34)25-16-21(42)15-19-5-2-3-6-22(19)25)30(39-32)40-13-14-41(20(18-40)9-10-35)31(43)26(33)17-27-36-11-4-12-37-27;1-6-4-2-3-5-6/h2-8,11-12,15-17,20,42H,9,13-14,18H2,1H3;2-5H2,1H3/b26-17-
• InChIKey: NDSPPUHBBFQOSG-SJBLSZAKSA-N
• XLogP: 5.75
• TPSA: 131.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The IUPAC name of 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 170793601) is 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The canonical SMILES for 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The InChIKey is NDSPPUHBBFQOSG-SJBLSZAKSA-N. The full InChI is InChI=1S/C32H25F2N7O3.C5H11N/c1-44-32-38-29-24(8-7-23(28(29)34)25-16-21(42)15-19-5-2-3-6-22(19)25)30(39-32)40-13-14-41(20(18-40)9-10-35)31(43)26(33)17-27-36-11-4-12-37-27;1-6-4-2-3-5-6/h2-8,11-12,15-17,20,42H,9,13-14,18H2,1H3;2-5H2,1H3/b26-17-;.

What are the key properties of 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 678.74 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 170793601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).