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

C26H29ClN8O2 — CID 162649122

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 162649122) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 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]-(1H-pyrazol-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]-(1H-pyrazol-4-yl)methanone
• PubChem CID: 162649122
• Molecular Formula: C26H29ClN8O2
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.21
• IUPAC Name: [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cn[nH]c3)C2)n1
• InChI: InChI=1S/C26H29ClN8O2/c1-3-34(4-2)16-22-23(24(33-37-22)17-6-5-7-19(27)12-17)21-8-10-28-26(32-21)31-20-9-11-35(15-20)25(36)18-13-29-30-14-18/h5-8,10,12-14,20H,3-4,9,11,15-16H2,1-2H3,(H,29,30)(H,28,31,32)/t20-/m1/s1
• InChIKey: ZFSJANHATPHADQ-HXUWFJFHSA-N
• XLogP: 4.34
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-(1H-pyrazol-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]-(1H-pyrazol-4-yl)methanone (CID 162649122) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-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]-(1H-pyrazol-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]-(1H-pyrazol-4-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cn[nH]c3)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]-(1H-pyrazol-4-yl)methanone?

The InChIKey is ZFSJANHATPHADQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-3-34(4-2)16-22-23(24(33-37-22)17-6-5-7-19(27)12-17)21-8-10-28-26(32-21)31-20-9-11-35(15-20)25(36)18-13-29-30-14-18/h5-8,10,12-14,20H,3-4,9,11,15-16H2,1-2H3,(H,29,30)(H,28,31,32)/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]-(1H-pyrazol-4-yl)methanone?

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 521.03 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 162649122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).