6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

C27H30ClN7O2 — CID 142478401

About 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one

6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (PubChem CID 142478401) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
• PubChem CID: 142478401
• Molecular Formula: C27H30ClN7O2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.21
• IUPAC Name: 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
• SMILES: CC(Nc1cc(=O)n(C)c2ccc(Nc3cc(N4C[C@@H](C)O[C@@H](C)C4)ncc3Cl)cc12)c1ncccn1
• InChI: InChI=1S/C27H30ClN7O2/c1-16-14-35(15-17(2)37-16)25-11-23(21(28)13-31-25)33-19-6-7-24-20(10-19)22(12-26(36)34(24)4)32-18(3)27-29-8-5-9-30-27/h5-13,16-18,32H,14-15H2,1-4H3,(H,31,33)/t16-,17+,18?
• InChIKey: BVBXRXSAGXANBB-JWTNVVGKSA-N
• XLogP: 4.91
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (CID 142478401) is 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is CC(Nc1cc(=O)n(C)c2ccc(Nc3cc(N4C[C@@H](C)O[C@@H](C)C4)ncc3Cl)cc12)c1ncccn1.

What is the InChIKey of 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

The InChIKey is BVBXRXSAGXANBB-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-16-14-35(15-17(2)37-16)25-11-23(21(28)13-31-25)33-19-6-7-24-20(10-19)22(12-26(36)34(24)4)32-18(3)27-29-8-5-9-30-27/h5-13,16-18,32H,14-15H2,1-4H3,(H,31,33)/t16-,17+,18?.

What are the key properties of 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?

6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one has a molecular weight of 520.04 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is sourced from PubChem (CID 142478401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).