6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one

C26H32ClN5O3 — CID 167536741

About 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one

6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one (PubChem CID 167536741) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
• PubChem CID: 167536741
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
• SMILES: CCC(=O)C(C)Oc1cc2cc(Nc3nc(N4CCC(CC)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C26H32ClN5O3/c1-5-17-9-11-32(12-10-17)26-28-15-20(27)24(30-26)29-19-7-8-21-18(13-19)14-23(25(34)31(21)4)35-16(3)22(33)6-2/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,28,29,30)
• InChIKey: PYVZKILYHTWGPX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one (CID 167536741) is 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one is CCC(=O)C(C)Oc1cc2cc(Nc3nc(N4CCC(CC)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one?

The InChIKey is PYVZKILYHTWGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-5-17-9-11-32(12-10-17)26-28-15-20(27)24(30-26)29-19-7-8-21-18(13-19)14-23(25(34)31(21)4)35-16(3)22(33)6-2/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,28,29,30).

What are the key properties of 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one?

6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one has a molecular weight of 498.03 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one is sourced from PubChem (CID 167536741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).