[(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

C25H28ClN9O2 — CID 162657855

IUPAC[(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
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ncn[nH]3)C2)n1
InChIInChI=1S/C25H28ClN9O2/c1-3-34(4-2)14-20-21(22(33-37-20)16-6-5-7-17(26)12-16)19-8-10-27-25(31-19)30-18-9-11-35(13-18)24(36)23-28-15-29-32-23/h5-8,10,12,15,18H,3-4,9,11,13-14H2,1-2H3,(H,27,30,31)(H,28,29,32)/t18-/m1/s1
InChIKeyWFYLOALASSUMOM-GOSISDBHSA-N
MW522.01 g/mol
LogP3.74
Rot. Bonds9

About [(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

[(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 (PubChem CID 162657855) has the molecular formula C25H28ClN9O2 and a molecular weight of 522.01 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-1,2,4-triazol-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-1,2,4-triazol-5-yl)methanone
PubChem CID162657855
Molecular FormulaC25H28ClN9O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name[(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
SMILESCCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ncn[nH]3)C2)n1
InChIInChI=1S/C25H28ClN9O2/c1-3-34(4-2)14-20-21(22(33-37-20)16-6-5-7-17(26)12-16)19-8-10-27-25(31-19)30-18-9-11-35(13-18)24(36)23-28-15-29-32-23/h5-8,10,12,15,18H,3-4,9,11,13-14H2,1-2H3,(H,27,30,31)(H,28,29,32)/t18-/m1/s1
InChIKeyWFYLOALASSUMOM-GOSISDBHSA-N
XLogP3.74
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.74
H-Bond Donors ≤ 52
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]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Related Compounds

8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
CID 11420226
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266738
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 22266759
8-(1-((5-(2-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266763
8-(1-((5-(3-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 44406397
[(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
[(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-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-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162662264

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-1,2,4-triazol-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-1,2,4-triazol-5-yl)methanone (CID 162657855) is [(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.
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-1,2,4-triazol-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-1,2,4-triazol-5-yl)methanone is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ncn[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-1,2,4-triazol-5-yl)methanone?
The InChIKey is WFYLOALASSUMOM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28ClN9O2/c1-3-34(4-2)14-20-21(22(33-37-20)16-6-5-7-17(26)12-16)19-8-10-27-25(31-19)30-18-9-11-35(13-18)24(36)23-28-15-29-32-23/h5-8,10,12,15,18H,3-4,9,11,13-14H2,1-2H3,(H,27,30,31)(H,28,29,32)/t18-/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-1,2,4-triazol-5-yl)methanone?
[(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 has a molecular weight of 522.01 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 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]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 162657855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).