4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide

C26H28N4O3 — CID 171612537

IUPAC4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC4(COC4)C3)n2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H28N4O3/c1-25(2,19-5-3-18(4-6-19)23(27)31)20-7-9-22(10-8-20)33-13-21-11-12-28-24(29-21)30-14-26(15-30)16-32-17-26/h3-12H,13-17H2,1-2H3,(H2,27,31)
InChIKeyNGYUNUXVOQGCCM-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.32
Rot. Bonds7

About 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide

4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide (PubChem CID 171612537) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
PubChem CID171612537
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC4(COC4)C3)n2)cc1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H28N4O3/c1-25(2,19-5-3-18(4-6-19)23(27)31)20-7-9-22(10-8-20)33-13-21-11-12-28-24(29-21)30-14-26(15-30)16-32-17-26/h3-12H,13-17H2,1-2H3,(H2,27,31)
InChIKeyNGYUNUXVOQGCCM-UHFFFAOYSA-N
XLogP3.32
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide?
The IUPAC name of 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide (CID 171612537) is 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide?
The canonical SMILES for 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide is CC(C)(c1ccc(OCc2ccnc(N3CC4(COC4)C3)n2)cc1)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide?
The InChIKey is NGYUNUXVOQGCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-25(2,19-5-3-18(4-6-19)23(27)31)20-7-9-22(10-8-20)33-13-21-11-12-28-24(29-21)30-14-26(15-30)16-32-17-26/h3-12H,13-17H2,1-2H3,(H2,27,31).
What are the key properties of 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide?
4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 171612537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).