1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C28H32N8O3 — CID 166799067

About 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799067) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799067
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc([C@H](C)N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C28H32N8O3/c1-5-24(38)21-13-30-26(33-25-10-9-18(12-29-25)17(2)36-14-19(37)15-36)11-23(21)32-22-8-6-7-20(27(22)39-4)28-31-16-35(3)34-28/h6-13,16-17,19,37H,5,14-15H2,1-4H3,(H2,29,30,32,33)/t17-/m0/s1
• InChIKey: GOSYHDWENRWMFH-KRWDZBQOSA-N
• XLogP: 4.10
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799067) is 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc([C@H](C)N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is GOSYHDWENRWMFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-5-24(38)21-13-30-26(33-25-10-9-18(12-29-25)17(2)36-14-19(37)15-36)11-23(21)32-22-8-6-7-20(27(22)39-4)28-31-16-35(3)34-28/h6-13,16-17,19,37H,5,14-15H2,1-4H3,(H2,29,30,32,33)/t17-/m0/s1.

What are the key properties of 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 528.62 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[(1S)-1-(3-hydroxyazetidin-1-yl)ethyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).