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

C27H31ClN8O2 — CID 162672886

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 162672886) has the molecular formula C27H31ClN8O2 and a molecular weight of 535.05 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-methylpyrazol-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-methylpyrazol-3-yl)methanone
• PubChem CID: 162672886
• Molecular Formula: C27H31ClN8O2
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.23
• IUPAC Name: [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccn(C)n3)C2)n1
• InChI: InChI=1S/C27H31ClN8O2/c1-4-35(5-2)17-23-24(25(33-38-23)18-7-6-8-19(28)15-18)21-9-12-29-27(31-21)30-20-10-14-36(16-20)26(37)22-11-13-34(3)32-22/h6-9,11-13,15,20H,4-5,10,14,16-17H2,1-3H3,(H,29,30,31)/t20-/m1/s1
• InChIKey: SREVHUWOPPDHFK-HXUWFJFHSA-N
• XLogP: 4.35
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	4.35
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-methylpyrazol-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-methylpyrazol-3-yl)methanone (CID 162672886) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-3-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccn(C)n3)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-methylpyrazol-3-yl)methanone?

The InChIKey is SREVHUWOPPDHFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31ClN8O2/c1-4-35(5-2)17-23-24(25(33-38-23)18-7-6-8-19(28)15-18)21-9-12-29-27(31-21)30-20-10-14-36(16-20)26(37)22-11-13-34(3)32-22/h6-9,11-13,15,20H,4-5,10,14,16-17H2,1-3H3,(H,29,30,31)/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-methylpyrazol-3-yl)methanone?

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 535.05 g/mol, XLogP of 4.35, 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-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 162672886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).