2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C29H27ClFN7O2 — CID 140893322

About 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 140893322) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
• PubChem CID: 140893322
• Molecular Formula: C29H27ClFN7O2
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(N5CCN(CC(=O)O)CC5)nc4)cc23)c1
• InChI: InChI=1S/C29H27ClFN7O2/c1-17(22-13-21(32-3)5-6-24(22)31)36-28-23-12-19(4-7-25(23)35-18(2)27(28)30)20-14-33-29(34-15-20)38-10-8-37(9-11-38)16-26(39)40/h4-7,12-15,17H,8-11,16H2,1-2H3,(H,35,36)(H,39,40)/t17-/m1/s1
• InChIKey: IBJMBILCFNFOET-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 140893322) is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(N5CCN(CC(=O)O)CC5)nc4)cc23)c1.

What is the InChIKey of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The InChIKey is IBJMBILCFNFOET-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c1-17(22-13-21(32-3)5-6-24(22)31)36-28-23-12-19(4-7-25(23)35-18(2)27(28)30)20-14-33-29(34-15-20)38-10-8-37(9-11-38)16-26(39)40/h4-7,12-15,17H,8-11,16H2,1-2H3,(H,35,36)(H,39,40)/t17-/m1/s1.

What are the key properties of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 560.03 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 140893322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).