[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone

C22H20N6O3 — CID 162652737

IUPAC[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C22H20N6O3/c1-14-19(20(27-31-14)15-5-3-2-4-6-15)18-7-9-23-22(26-18)25-17-8-10-28(12-17)21(29)16-11-24-30-13-16/h2-7,9,11,13,17H,8,10,12H2,1H3,(H,23,25,26)/t17-/m1/s1
InChIKeyMSCIHSJDLMWGIT-QGZVFWFLSA-N
MW416.44 g/mol
LogP3.42
Rot. Bonds5

About [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone

[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone (PubChem CID 162652737) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is [(3R)-3-[[4-(5-methyl-3-phenyl-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
PubChem CID162652737
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C22H20N6O3/c1-14-19(20(27-31-14)15-5-3-2-4-6-15)18-7-9-23-22(26-18)25-17-8-10-28(12-17)21(29)16-11-24-30-13-16/h2-7,9,11,13,17H,8,10,12H2,1H3,(H,23,25,26)/t17-/m1/s1
InChIKeyMSCIHSJDLMWGIT-QGZVFWFLSA-N
XLogP3.42
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(5-methyl-3-phenyl-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone (CID 162652737) is [(3R)-3-[[4-(5-methyl-3-phenyl-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-(5-methyl-3-phenyl-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1.
What is the InChIKey of [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?
The InChIKey is MSCIHSJDLMWGIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14-19(20(27-31-14)15-5-3-2-4-6-15)18-7-9-23-22(26-18)25-17-8-10-28(12-17)21(29)16-11-24-30-13-16/h2-7,9,11,13,17H,8,10,12H2,1H3,(H,23,25,26)/t17-/m1/s1.
What are the key properties of [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone?
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone has a molecular weight of 416.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 162652737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).