4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one

C31H37N9O3 — CID 155362676

About 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one

4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 155362676) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 155362676
• Molecular Formula: C31H37N9O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)N(CCCC)C(=O)CO2
• InChI: InChI=1S/C31H37N9O3/c1-5-7-13-38-27(41)20-43-25-10-11-26(34-29(25)38)40-28-23(30(42)39(40)12-6-2)19-32-31(35-28)33-22-8-9-24(21(3)18-22)37-16-14-36(4)15-17-37/h6,8-11,18-19H,2,5,7,12-17,20H2,1,3-4H3,(H,32,33,35)
• InChIKey: MUUAUCMHCXLRSG-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one (CID 155362676) is 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)N(CCCC)C(=O)CO2.

What is the InChIKey of 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is MUUAUCMHCXLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3/c1-5-7-13-38-27(41)20-43-25-10-11-26(34-29(25)38)40-28-23(30(42)39(40)12-6-2)19-32-31(35-28)33-22-8-9-24(21(3)18-22)37-16-14-36(4)15-17-37/h6,8-11,18-19H,2,5,7,12-17,20H2,1,3-4H3,(H,32,33,35).

What are the key properties of 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one?

4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 583.70 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 155362676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).