(4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone

C33H29N9O2 — CID 51030085

About (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone

(4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone (PubChem CID 51030085) has the molecular formula C33H29N9O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone
• PubChem CID: 51030085
• Molecular Formula: C33H29N9O2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.24
• IUPAC Name: (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone
• SMILES: NC1CCN(C(=O)c2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1
• InChI: InChI=1S/C33H29N9O2/c34-24-12-15-42(16-13-24)33(43)32-40-30(41-44-32)23-17-22(18-35-19-23)29-38-27-11-6-10-26(21-7-2-1-3-8-21)28(27)31(39-29)37-20-25-9-4-5-14-36-25/h1-11,14,17-19,24H,12-13,15-16,20,34H2,(H,37,38,39)
• InChIKey: WNKYTCDVQGQNGF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone?

The IUPAC name of (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone (CID 51030085) is (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone.

What is the SMILES notation for (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone?

The canonical SMILES for (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone is NC1CCN(C(=O)c2nc(-c3cncc(-c4nc(NCc5ccccn5)c5c(-c6ccccc6)cccc5n4)c3)no2)CC1.

What is the InChIKey of (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone?

The InChIKey is WNKYTCDVQGQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N9O2/c34-24-12-15-42(16-13-24)33(43)32-40-30(41-44-32)23-17-22(18-35-19-23)29-38-27-11-6-10-26(21-7-2-1-3-8-21)28(27)31(39-29)37-20-25-9-4-5-14-36-25/h1-11,14,17-19,24H,12-13,15-16,20,34H2,(H,37,38,39).

What are the key properties of (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone?

(4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone has a molecular weight of 583.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanone is sourced from PubChem (CID 51030085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).