1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

C29H26ClFN6O3 — CID 131973681

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 131973681) has the molecular formula C29H26ClFN6O3 and a molecular weight of 561.02 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 131973681
• Molecular Formula: C29H26ClFN6O3
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)N(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H26ClFN6O3/c1-15-14-37(16(2)13-36(15)17(3)38)28-23-10-24(30)25(22-9-19(39)8-18-6-4-5-7-21(18)22)26(31)27(23)34-29(35-28)40-20-11-32-33-12-20/h4-12,15-16,39H,13-14H2,1-3H3,(H,32,33)/t15-,16+/m1/s1
• InChIKey: IYPPOZMELQJQQN-CVEARBPZSA-N
• XLogP: 5.91
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 131973681) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-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-(1H-pyrazol-4-yloxy)quinazolin-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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(=O)N1C[C@H](C)N(c2nc(Oc3cn[nH]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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is IYPPOZMELQJQQN-CVEARBPZSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c1-15-14-37(16(2)13-36(15)17(3)38)28-23-10-24(30)25(22-9-19(39)8-18-6-4-5-7-21(18)22)26(31)27(23)34-29(35-28)40-20-11-32-33-12-20/h4-12,15-16,39H,13-14H2,1-3H3,(H,32,33)/t15-,16+/m1/s1.

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 561.02 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 131973681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).