1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

C30H28ClFN6O3 — CID 138607610

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 138607610) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 138607610
• Molecular Formula: C30H28ClFN6O3
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(Oc3cnn(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C30H28ClFN6O3/c1-16-14-38(17(2)13-37(16)18(3)39)29-24-11-25(31)26(23-10-20(40)9-19-7-5-6-8-22(19)23)27(32)28(24)34-30(35-29)41-21-12-33-36(4)15-21/h5-12,15-17,40H,13-14H2,1-4H3/t16-,17+/m1/s1
• InChIKey: SLAJVWIJZNNDKN-SJORKVTESA-N
• XLogP: 5.92
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 138607610) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(=O)N1C[C@H](C)N(c2nc(Oc3cnn(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is SLAJVWIJZNNDKN-SJORKVTESA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c1-16-14-38(17(2)13-37(16)18(3)39)29-24-11-25(31)26(23-10-20(40)9-19-7-5-6-8-22(19)23)27(32)28(24)34-30(35-29)41-21-12-33-36(4)15-21/h5-12,15-17,40H,13-14H2,1-4H3/t16-,17+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 575.04 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138607610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).