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

C26H29ClN8O2 — CID 162674777

IUPAC[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnc[nH]3)C2)n1
InChIInChI=1S/C26H29ClN8O2/c1-3-34(4-2)15-22-23(24(33-37-22)17-6-5-7-18(27)12-17)20-8-10-29-26(32-20)31-19-9-11-35(14-19)25(36)21-13-28-16-30-21/h5-8,10,12-13,16,19H,3-4,9,11,14-15H2,1-2H3,(H,28,30)(H,29,31,32)/t19-/m1/s1
InChIKeyISPCLPKWNBOVRR-LJQANCHMSA-N
MW521.03 g/mol
LogP4.34
Rot. Bonds9

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

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 162674777) 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-imidazol-5-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-imidazol-5-yl)methanone
PubChem CID162674777
Molecular FormulaC26H29ClN8O2
Molecular Weight521.03 g/mol
Exact Mass520.21
IUPAC Name[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnc[nH]3)C2)n1
InChIInChI=1S/C26H29ClN8O2/c1-3-34(4-2)15-22-23(24(33-37-22)17-6-5-7-18(27)12-17)20-8-10-29-26(32-20)31-19-9-11-35(14-19)25(36)21-13-28-16-30-21/h5-8,10,12-13,16,19H,3-4,9,11,14-15H2,1-2H3,(H,28,30)(H,29,31,32)/t19-/m1/s1
InChIKeyISPCLPKWNBOVRR-LJQANCHMSA-N
XLogP4.34
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-imidazol-5-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-imidazol-5-yl)methanone (CID 162674777) is [(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-imidazol-5-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-imidazol-5-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-imidazol-5-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnc[nH]3)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-imidazol-5-yl)methanone?
The InChIKey is ISPCLPKWNBOVRR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-3-34(4-2)15-22-23(24(33-37-22)17-6-5-7-18(27)12-17)20-8-10-29-26(32-20)31-19-9-11-35(14-19)25(36)21-13-28-16-30-21/h5-8,10,12-13,16,19H,3-4,9,11,14-15H2,1-2H3,(H,28,30)(H,29,31,32)/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]-(1H-imidazol-5-yl)methanone?
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-imidazol-5-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-imidazol-5-yl)methanone is sourced from PubChem (CID 162674777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).