4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

C29H41N9O4 — CID 123990984

About 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one

4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (PubChem CID 123990984) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• PubChem CID: 123990984
• Molecular Formula: C29H41N9O4
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.33
• IUPAC Name: 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
• SMILES: CCn1ncc2c(NC3CCC(=O)CC3)c(C3=CC(C(=O)N4CCN(C)CC4)(C(=O)N4CCN(C)CC4)ON3)cnc21
• InChI: InChI=1S/C29H41N9O4/c1-4-38-26-23(19-31-38)25(32-20-5-7-21(39)8-6-20)22(18-30-26)24-17-29(42-33-24,27(40)36-13-9-34(2)10-14-36)28(41)37-15-11-35(3)12-16-37/h17-20,33H,4-16H2,1-3H3,(H,30,32)
• InChIKey: LAYDQDOCARQECJ-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The IUPAC name of 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one (CID 123990984) is 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one.

What is the SMILES notation for 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The canonical SMILES for 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is CCn1ncc2c(NC3CCC(=O)CC3)c(C3=CC(C(=O)N4CCN(C)CC4)(C(=O)N4CCN(C)CC4)ON3)cnc21.

What is the InChIKey of 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

The InChIKey is LAYDQDOCARQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O4/c1-4-38-26-23(19-31-38)25(32-20-5-7-21(39)8-6-20)22(18-30-26)24-17-29(42-33-24,27(40)36-13-9-34(2)10-14-36)28(41)37-15-11-35(3)12-16-37/h17-20,33H,4-16H2,1-3H3,(H,30,32).

What are the key properties of 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one?

4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one has a molecular weight of 579.71 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 123990984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).