[(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

C26H29N7O3 — CID 162657846

IUPAC[(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
SMILESCCN(CC)Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C26H29N7O3/c1-3-32(4-2)16-22-23(24(31-36-22)18-8-6-5-7-9-18)21-10-12-27-26(30-21)29-20-11-13-33(15-20)25(34)19-14-28-35-17-19/h5-10,12,14,17,20H,3-4,11,13,15-16H2,1-2H3,(H,27,29,30)/t20-/m1/s1
InChIKeyLHUPAJLVUXDPFQ-HXUWFJFHSA-N
MW487.56 g/mol
LogP3.95
Rot. Bonds9

About [(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

[(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 (PubChem CID 162657846) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162657846
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name[(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
SMILESCCN(CC)Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1
InChIInChI=1S/C26H29N7O3/c1-3-32(4-2)16-22-23(24(31-36-22)18-8-6-5-7-9-18)21-10-12-27-26(30-21)29-20-11-13-33(15-20)25(34)19-14-28-35-17-19/h5-10,12,14,17,20H,3-4,11,13,15-16H2,1-2H3,(H,27,29,30)/t20-/m1/s1
InChIKeyLHUPAJLVUXDPFQ-HXUWFJFHSA-N
XLogP3.95
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3cnoc3)C2)n1.
What is the InChIKey of [(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?
The InChIKey is LHUPAJLVUXDPFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-32(4-2)16-22-23(24(31-36-22)18-8-6-5-7-9-18)21-10-12-27-26(30-21)29-20-11-13-33(15-20)25(34)19-14-28-35-17-19/h5-10,12,14,17,20H,3-4,11,13,15-16H2,1-2H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162657846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).