[(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone

C22H20N6O4 — CID 162657297

About [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone

[(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone (PubChem CID 162657297) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
• PubChem CID: 162657297
• Molecular Formula: C22H20N6O4
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.15
• IUPAC Name: [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
• SMILES: O=C(c1cnoc1)N1CC[C@@H](Nc2nccc(-c3c(-c4ccccc4)noc3CO)n2)C1
• InChI: InChI=1S/C22H20N6O4/c29-12-18-19(20(27-32-18)14-4-2-1-3-5-14)17-6-8-23-22(26-17)25-16-7-9-28(11-16)21(30)15-10-24-31-13-15/h1-6,8,10,13,16,29H,7,9,11-12H2,(H,23,25,26)/t16-/m1/s1
• InChIKey: BPAATAMUIHXGBO-MRXNPFEDSA-N
• XLogP: 2.61
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?

The IUPAC name of [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone (CID 162657297) is [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?

The canonical SMILES for [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone is O=C(c1cnoc1)N1CC[C@@H](Nc2nccc(-c3c(-c4ccccc4)noc3CO)n2)C1.

What is the InChIKey of [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?

The InChIKey is BPAATAMUIHXGBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20N6O4/c29-12-18-19(20(27-32-18)14-4-2-1-3-5-14)17-6-8-23-22(26-17)25-16-7-9-28(11-16)21(30)15-10-24-31-13-15/h1-6,8,10,13,16,29H,7,9,11-12H2,(H,23,25,26)/t16-/m1/s1.

What are the key properties of [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?

[(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone has a molecular weight of 432.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 162657297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).