3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide

C24H24N6O2 — CID 122327660

IUPAC3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)ncn1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H24N6O2/c31-24(26-11-10-25-21-15-22(28-16-27-21)30-12-4-5-13-30)18-8-9-20-19(14-18)23(32-29-20)17-6-2-1-3-7-17/h1-3,6-9,14-16H,4-5,10-13H2,(H,26,31)(H,25,27,28)
InChIKeyWYENMXCWLBPZDH-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.73
Rot. Bonds7

About 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide

3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide (PubChem CID 122327660) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide
PubChem CID122327660
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)ncn1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H24N6O2/c31-24(26-11-10-25-21-15-22(28-16-27-21)30-12-4-5-13-30)18-8-9-20-19(14-18)23(32-29-20)17-6-2-1-3-7-17/h1-3,6-9,14-16H,4-5,10-13H2,(H,26,31)(H,25,27,28)
InChIKeyWYENMXCWLBPZDH-UHFFFAOYSA-N
XLogP3.73
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327578
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122293162
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122327533
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]quinoxaline-2-carboxamide
CID 122327585
N-[[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122246090
4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
6-ethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122327671
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
N-[2-oxo-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 90544511
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 70702890

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide (CID 122327660) is 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide is O=C(NCCNc1cc(N2CCCC2)ncn1)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide?
The InChIKey is WYENMXCWLBPZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c31-24(26-11-10-25-21-15-22(28-16-27-21)30-12-4-5-13-30)18-8-9-20-19(14-18)23(32-29-20)17-6-2-1-3-7-17/h1-3,6-9,14-16H,4-5,10-13H2,(H,26,31)(H,25,27,28).
What are the key properties of 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 122327660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).