6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C29H29N9O2 — CID 170282894

About 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282894) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170282894
• Molecular Formula: C29H29N9O2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.24
• IUPAC Name: 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CC(C)OC(C)C4)cc3)nc2n1-c1cccc(-c2cccnn2)n1
• InChI: InChI=1S/C29H29N9O2/c1-4-15-37-28(39)23-16-30-29(32-21-10-12-22(13-11-21)36-17-19(2)40-20(3)18-36)34-27(23)38(37)26-9-5-7-24(33-26)25-8-6-14-31-35-25/h4-14,16,19-20H,1,15,17-18H2,2-3H3,(H,30,32,34)
• InChIKey: NBABBXSUZAHFSB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.98
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 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170282894) is 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC(C)OC(C)C4)cc3)nc2n1-c1cccc(-c2cccnn2)n1.

What is the InChIKey of 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NBABBXSUZAHFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-4-15-37-28(39)23-16-30-29(32-21-10-12-22(13-11-21)36-17-19(2)40-20(3)18-36)34-27(23)38(37)26-9-5-7-24(33-26)25-8-6-14-31-35-25/h4-14,16,19-20H,1,15,17-18H2,2-3H3,(H,30,32,34).

What are the key properties of 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 535.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).