1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one

C28H26ClF3N6O2 — CID 135286508

About 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one (PubChem CID 135286508) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one
• PubChem CID: 135286508
• Molecular Formula: C28H26ClF3N6O2
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one
• SMILES: Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(c2cc(N3CCNC3=O)ccc2F)C(F)F)c1Cl
• InChI: InChI=1S/C28H26ClF3N6O2/c1-14-22(29)23(19-10-15(4-7-21(19)36-14)16-12-34-26(35-13-16)28(2,3)40)37-24(25(31)32)18-11-17(5-6-20(18)30)38-9-8-33-27(38)39/h4-7,10-13,24-25,40H,8-9H2,1-3H3,(H,33,39)(H,36,37)
• InChIKey: IAYYNZWRHLVFKF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one?

The IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one (CID 135286508) is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one.

What is the SMILES notation for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one?

The canonical SMILES for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(c2cc(N3CCNC3=O)ccc2F)C(F)F)c1Cl.

What is the InChIKey of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one?

The InChIKey is IAYYNZWRHLVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c1-14-22(29)23(19-10-15(4-7-21(19)36-14)16-12-34-26(35-13-16)28(2,3)40)37-24(25(31)32)18-11-17(5-6-20(18)30)38-9-8-33-27(38)39/h4-7,10-13,24-25,40H,8-9H2,1-3H3,(H,33,39)(H,36,37).

What are the key properties of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one?

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one has a molecular weight of 571.00 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one is sourced from PubChem (CID 135286508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).