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

C26H28ClN7O2S — CID 162643204

IUPAC[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccsn3)C2)n1
InChIInChI=1S/C26H28ClN7O2S/c1-3-33(4-2)16-22-23(24(31-36-22)17-6-5-7-18(27)14-17)20-8-11-28-26(30-20)29-19-9-12-34(15-19)25(35)21-10-13-37-32-21/h5-8,10-11,13-14,19H,3-4,9,12,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyKOIFZRNMQJQLTQ-LJQANCHMSA-N
MW538.08 g/mol
LogP5.08
Rot. Bonds9

About [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-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-thiazol-3-yl)methanone (PubChem CID 162643204) 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-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-thiazol-3-yl)methanone
PubChem CID162643204
Molecular FormulaC26H28ClN7O2S
Molecular Weight538.08 g/mol
Exact Mass537.17
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-3-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccsn3)C2)n1
InChIInChI=1S/C26H28ClN7O2S/c1-3-33(4-2)16-22-23(24(31-36-22)17-6-5-7-18(27)14-17)20-8-11-28-26(30-20)29-19-9-12-34(15-19)25(35)21-10-13-37-32-21/h5-8,10-11,13-14,19H,3-4,9,12,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyKOIFZRNMQJQLTQ-LJQANCHMSA-N
XLogP5.08
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 162644663
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 162645142
[(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
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162654819
[(3R)-3-[[4-[5-(diethylaminomethyl)-3-(2-fluorophenyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162655403
[(3R)-3-[[4-[5-(diethylaminomethyl)-3-phenyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162657846
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 162657855
[(3R)-3-[[4-[5-(diethylaminomethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162658140
[(3R)-3-[[4-[5-(diethylaminomethyl)-3-(3-fluorophenyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162659984
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162662264
[(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
[(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

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-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-thiazol-3-yl)methanone (CID 162643204) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-thiazol-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-thiazol-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-thiazol-3-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccsn3)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-3-yl)methanone?
The InChIKey is KOIFZRNMQJQLTQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-3-33(4-2)16-22-23(24(31-36-22)17-6-5-7-18(27)14-17)20-8-11-28-26(30-20)29-19-9-12-34(15-19)25(35)21-10-13-37-32-21/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-thiazol-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-thiazol-3-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-3-yl)methanone is sourced from PubChem (CID 162643204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).