2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile

C20H17N7O2 — CID 118394976

IUPAC2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1
InChIInChI=1S/C20H17N7O2/c21-11-15-4-7-23-18(26-15)25-14-3-1-2-13(10-14)16-12-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h1-4,7,10,12H,5-6,8-9H2,(H,22,28)(H,23,25,26)
InChIKeyVDNLFGSQBHRHSX-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.22
Rot. Bonds4

About 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile

2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile (PubChem CID 118394976) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile
PubChem CID118394976
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1
InChIInChI=1S/C20H17N7O2/c21-11-15-4-7-23-18(26-15)25-14-3-1-2-13(10-14)16-12-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h1-4,7,10,12H,5-6,8-9H2,(H,22,28)(H,23,25,26)
InChIKeyVDNLFGSQBHRHSX-UHFFFAOYSA-N
XLogP2.22
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile (CID 118394976) is 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile is N#Cc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CC5)o3)c2)n1.
What is the InChIKey of 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile?
The InChIKey is VDNLFGSQBHRHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c21-11-15-4-7-23-18(26-15)25-14-3-1-2-13(10-14)16-12-24-19(29-16)27-9-8-22-17(28)20(27)5-6-20/h1-4,7,10,12H,5-6,8-9H2,(H,22,28)(H,23,25,26).
What are the key properties of 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile?
2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile has a molecular weight of 387.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(8-oxo-4,7-diazaspiro[2.5]octan-4-yl)-1,3-oxazol-5-yl]anilino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 118394976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).