1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C30H36ClN5O2 — CID 170022037

About 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 170022037) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• PubChem CID: 170022037
• Molecular Formula: C30H36ClN5O2
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• SMILES: CCC(C)N(C)CC(c1cccc(Cl)c1)n1ccc(-c2cn(C)c3ncc(N4CCOCC4)cc23)cc1=O
• InChI: InChI=1S/C30H36ClN5O2/c1-5-21(2)33(3)20-28(23-7-6-8-24(31)15-23)36-10-9-22(16-29(36)37)27-19-34(4)30-26(27)17-25(18-32-30)35-11-13-38-14-12-35/h6-10,15-19,21,28H,5,11-14,20H2,1-4H3
• InChIKey: QCDLNCMSJNTFCU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 55.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 170022037) is 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is CCC(C)N(C)CC(c1cccc(Cl)c1)n1ccc(-c2cn(C)c3ncc(N4CCOCC4)cc23)cc1=O.

What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The InChIKey is QCDLNCMSJNTFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-5-21(2)33(3)20-28(23-7-6-8-24(31)15-23)36-10-9-22(16-29(36)37)27-19-34(4)30-26(27)17-25(18-32-30)35-11-13-38-14-12-35/h6-10,15-19,21,28H,5,11-14,20H2,1-4H3.

What are the key properties of 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 534.10 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butan-2-yl(methyl)amino]-1-(3-chlorophenyl)ethyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 170022037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).