1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C31H39N9O2 — CID 148931118

About 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 148931118) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 148931118
• Molecular Formula: C31H39N9O2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.32
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
• InChI: InChI=1S/C31H39N9O2/c1-31(2,3)40-20-28(36-37-40)29(41)16-21-8-12-39(25-9-13-42-14-10-25)18-23-15-22(5-6-26(21)23)27-7-11-32-30(35-27)34-24-17-33-38(4)19-24/h5-7,11,15,17,19-21,25H,8-10,12-14,16,18H2,1-4H3,(H,32,34,35)
• InChIKey: PLYUIONIONDXQF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 148931118) is 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CCC4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.

What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is PLYUIONIONDXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)40-20-28(36-37-40)29(41)16-21-8-12-39(25-9-13-42-14-10-25)18-23-15-22(5-6-26(21)23)27-7-11-32-30(35-27)34-24-17-33-38(4)19-24/h5-7,11,15,17,19-21,25H,8-10,12-14,16,18H2,1-4H3,(H,32,34,35).

What are the key properties of 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 569.71 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 148931118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).