[(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

C22H19ClN6O3 — CID 162662264

IUPAC[(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
SMILESCc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C22H19ClN6O3/c1-13-19(20(28-32-13)14-3-2-4-16(23)9-14)18-5-7-24-22(27-18)26-17-6-8-29(11-17)21(30)15-10-25-31-12-15/h2-5,7,9-10,12,17H,6,8,11H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyMUSHBIDUBCTQRC-QGZVFWFLSA-N
MW450.89 g/mol
LogP4.08
Rot. Bonds5

About [(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

[(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 (PubChem CID 162662264) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162662264
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC Name[(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
SMILESCc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C22H19ClN6O3/c1-13-19(20(28-32-13)14-3-2-4-16(23)9-14)18-5-7-24-22(27-18)26-17-6-8-29(11-17)21(30)15-10-25-31-12-15/h2-5,7,9-10,12,17H,6,8,11H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyMUSHBIDUBCTQRC-QGZVFWFLSA-N
XLogP4.08
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1.
What is the InChIKey of [(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?
The InChIKey is MUSHBIDUBCTQRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-13-19(20(28-32-13)14-3-2-4-16(23)9-14)18-5-7-24-22(27-18)26-17-6-8-29(11-17)21(30)15-10-25-31-12-15/h2-5,7,9-10,12,17H,6,8,11H2,1H3,(H,24,26,27)/t17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162662264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).