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

C26H28ClN7O3 — CID 162667445

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone (PubChem CID 162667445) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
• PubChem CID: 162667445
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccon3)C2)n1
• InChI: InChI=1S/C26H28ClN7O3/c1-3-33(4-2)16-22-23(24(32-37-22)17-6-5-7-18(27)14-17)20-8-11-28-26(30-20)29-19-9-12-34(15-19)25(35)21-10-13-36-31-21/h5-8,10-11,13-14,19H,3-4,9,12,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1
• InChIKey: QSNQZHMVBKJOLZ-LJQANCHMSA-N
• XLogP: 4.61
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone (CID 162667445) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone.

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

The canonical SMILES for [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccon3)C2)n1.

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

The InChIKey is QSNQZHMVBKJOLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-3-33(4-2)16-22-23(24(32-37-22)17-6-5-7-18(27)14-17)20-8-11-28-26(30-20)29-19-9-12-34(15-19)25(35)21-10-13-36-31-21/h5-8,10-11,13-14,19H,3-4,9,12,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1.

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone has a molecular weight of 522.01 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 162667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).