[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate

C28H28ClFN7O3S- — CID 135286490

About [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate

[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate (PubChem CID 135286490) has the molecular formula C28H28ClFN7O3S- and a molecular weight of 597.10 g/mol. Its IUPAC name is [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate.

Molecular Properties

• Compound Name: [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate
• PubChem CID: 135286490
• Molecular Formula: C28H28ClFN7O3S-
• Molecular Weight: 597.10 g/mol
• Exact Mass: 596.17
• IUPAC Name: [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate
• SMILES: C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)NCS(=O)[O-])CC4)nc3)cc12)c1ccccc1F
• InChI: InChI=1S/C28H29ClFN7O3S/c1-18(21-4-2-3-5-24(21)30)35-27-22-12-19(6-7-25(22)31-15-23(27)29)20-13-32-28(33-14-20)37-10-8-36(9-11-37)16-26(38)34-17-41(39)40/h2-7,12-15,18H,8-11,16-17H2,1H3,(H,31,35)(H,34,38)(H,39,40)/p-1/t18-/m1/s1
• InChIKey: YZNQRSUCZUSPHJ-GOSISDBHSA-M
• XLogP: 3.73
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.10
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate?

The IUPAC name of [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate (CID 135286490) is [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate.

What is the SMILES notation for [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate?

The canonical SMILES for [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)NCS(=O)[O-])CC4)nc3)cc12)c1ccccc1F.

What is the InChIKey of [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate?

The InChIKey is YZNQRSUCZUSPHJ-GOSISDBHSA-M. The full InChI is InChI=1S/C28H29ClFN7O3S/c1-18(21-4-2-3-5-24(21)30)35-27-22-12-19(6-7-25(22)31-15-23(27)29)20-13-32-28(33-14-20)37-10-8-36(9-11-37)16-26(38)34-17-41(39)40/h2-7,12-15,18H,8-11,16-17H2,1H3,(H,31,35)(H,34,38)(H,39,40)/p-1/t18-/m1/s1.

What are the key properties of [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate?

[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate has a molecular weight of 597.10 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate is sourced from PubChem (CID 135286490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).