[4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C23H28N6O3 — CID 139027963

About [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 139027963) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
• PubChem CID: 139027963
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
• SMILES: Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4onc5c4CCCC5)CC3)ncn2)n1
• InChI: InChI=1S/C23H28N6O3/c1-15-11-16(2)29(26-15)20-12-21(25-14-24-20)31-13-17-7-9-28(10-8-17)23(30)22-18-5-3-4-6-19(18)27-32-22/h11-12,14,17H,3-10,13H2,1-2H3
• InChIKey: QANOJRYDPRWSOX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?

The IUPAC name of [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 139027963) is [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

What is the SMILES notation for [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?

The canonical SMILES for [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4onc5c4CCCC5)CC3)ncn2)n1.

What is the InChIKey of [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?

The InChIKey is QANOJRYDPRWSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-11-16(2)29(26-15)20-12-21(25-14-24-20)31-13-17-7-9-28(10-8-17)23(30)22-18-5-3-4-6-19(18)27-32-22/h11-12,14,17H,3-10,13H2,1-2H3.

What are the key properties of [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?

[4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 436.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxymethyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 139027963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).