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

C26H28ClN7O2S — CID 162675839

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-4-yl)methanone (PubChem CID 162675839) has the molecular formula C26H28ClN7O2S and a molecular weight of 538.08 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-thiazol-4-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-thiazol-4-yl)methanone
• PubChem CID: 162675839
• Molecular Formula: C26H28ClN7O2S
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.17
• IUPAC Name: [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-4-yl)methanone
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnsc3)C2)n1
• InChI: InChI=1S/C26H28ClN7O2S/c1-3-33(4-2)15-22-23(24(32-36-22)17-6-5-7-19(27)12-17)21-8-10-28-26(31-21)30-20-9-11-34(14-20)25(35)18-13-29-37-16-18/h5-8,10,12-13,16,20H,3-4,9,11,14-15H2,1-2H3,(H,28,30,31)/t20-/m1/s1
• InChIKey: MBTTXQNQESNYAU-HXUWFJFHSA-N
• XLogP: 5.08
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	5.08
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-thiazol-4-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-thiazol-4-yl)methanone (CID 162675839) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-4-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-thiazol-4-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-thiazol-4-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnsc3)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-thiazol-4-yl)methanone?

The InChIKey is MBTTXQNQESNYAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-3-33(4-2)15-22-23(24(32-36-22)17-6-5-7-19(27)12-17)21-8-10-28-26(31-21)30-20-9-11-34(14-20)25(35)18-13-29-37-16-18/h5-8,10,12-13,16,20H,3-4,9,11,14-15H2,1-2H3,(H,28,30,31)/t20-/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-thiazol-4-yl)methanone?

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-4-yl)methanone has a molecular weight of 538.08 g/mol, XLogP of 5.08, 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-thiazol-4-yl)methanone is sourced from PubChem (CID 162675839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).