2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol

C29H36ClF2N5O3 — CID 137232990

About 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol

2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol (PubChem CID 137232990) has the molecular formula C29H36ClF2N5O3 and a molecular weight of 576.09 g/mol. Its IUPAC name is 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol
• PubChem CID: 137232990
• Molecular Formula: C29H36ClF2N5O3
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol
• SMILES: C=CC(O)N1C[C@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H36ClF2N5O3/c1-6-23(39)36-15-18(5)37(16-17(36)4)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3/h6,9-11,14,17-18,23,38-39H,1,7-8,12-13,15-16H2,2-5H3/t17-,18+,23?/m1/s1
• InChIKey: JZZGCAVYQOHLEM-BATLZEKGSA-N
• XLogP: 5.06
• TPSA: 85.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol (CID 137232990) is 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol is C=CC(O)N1C[C@H](C)N(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol?

The InChIKey is JZZGCAVYQOHLEM-BATLZEKGSA-N. The full InChI is InChI=1S/C29H36ClF2N5O3/c1-6-23(39)36-15-18(5)37(16-17(36)4)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3/h6,9-11,14,17-18,23,38-39H,1,7-8,12-13,15-16H2,2-5H3/t17-,18+,23?/m1/s1.

What are the key properties of 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol?

2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol has a molecular weight of 576.09 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137232990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).