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

C23H21N7O2 — CID 162659722

IUPAC[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnccn3)C2)n1
InChIInChI=1S/C23H21N7O2/c1-15-20(21(29-32-15)16-5-3-2-4-6-16)18-7-9-26-23(28-18)27-17-8-12-30(14-17)22(31)19-13-24-10-11-25-19/h2-7,9-11,13,17H,8,12,14H2,1H3,(H,26,27,28)/t17-/m1/s1
InChIKeyLOXLFGPMNSHWOT-QGZVFWFLSA-N
MW427.47 g/mol
LogP3.22
Rot. Bonds5

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

[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 162659722) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 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]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID162659722
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnccn3)C2)n1
InChIInChI=1S/C23H21N7O2/c1-15-20(21(29-32-15)16-5-3-2-4-6-16)18-7-9-26-23(28-18)27-17-8-12-30(14-17)22(31)19-13-24-10-11-25-19/h2-7,9-11,13,17H,8,12,14H2,1H3,(H,26,27,28)/t17-/m1/s1
InChIKeyLOXLFGPMNSHWOT-QGZVFWFLSA-N
XLogP3.22
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-pyrazin-2-ylmethanone?
The IUPAC name of [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 162659722) is [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
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]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnccn3)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]-pyrazin-2-ylmethanone?
The InChIKey is LOXLFGPMNSHWOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-15-20(21(29-32-15)16-5-3-2-4-6-16)18-7-9-26-23(28-18)27-17-8-12-30(14-17)22(31)19-13-24-10-11-25-19/h2-7,9-11,13,17H,8,12,14H2,1H3,(H,26,27,28)/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]-pyrazin-2-ylmethanone?
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 427.47 g/mol, XLogP of 3.22, 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]-pyrazin-2-ylmethanone is sourced from PubChem (CID 162659722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).