6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide

C25H27N9O2 — CID 177160301

About 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide

6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide (PubChem CID 177160301) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide
• PubChem CID: 177160301
• Molecular Formula: C25H27N9O2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.23
• IUPAC Name: 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide
• SMILES: CC(C)n1nc(-c2noc(C3CC3)c2-c2ccc(C(=O)NC3CC=CCC3)nn2)c2c(N)ncnc21
• InChI: InChI=1S/C25H27N9O2/c1-13(2)34-24-19(23(26)27-12-28-24)20(32-34)21-18(22(36-33-21)14-8-9-14)16-10-11-17(31-30-16)25(35)29-15-6-4-3-5-7-15/h3-4,10-15H,5-9H2,1-2H3,(H,29,35)(H2,26,27,28)
• InChIKey: GMLPGTNVWJICIW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 150.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide?

The IUPAC name of 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide (CID 177160301) is 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide?

The canonical SMILES for 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide is CC(C)n1nc(-c2noc(C3CC3)c2-c2ccc(C(=O)NC3CC=CCC3)nn2)c2c(N)ncnc21.

What is the InChIKey of 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide?

The InChIKey is GMLPGTNVWJICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2/c1-13(2)34-24-19(23(26)27-12-28-24)20(32-34)21-18(22(36-33-21)14-8-9-14)16-10-11-17(31-30-16)25(35)29-15-6-4-3-5-7-15/h3-4,10-15H,5-9H2,1-2H3,(H,29,35)(H2,26,27,28).

What are the key properties of 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide?

6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide is sourced from PubChem (CID 177160301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).