3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C22H21N5O — CID 163322934

IUPAC3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESc1ccc(-c2noc3ncnc(Nc4ccc(N5CCCCC5)cc4)c23)cc1
InChIInChI=1S/C22H21N5O/c1-3-7-16(8-4-1)20-19-21(23-15-24-22(19)28-26-20)25-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,23,24,25)
InChIKeyYHSHWBCTMCRTOH-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.02
Rot. Bonds4

About 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 163322934) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID163322934
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESc1ccc(-c2noc3ncnc(Nc4ccc(N5CCCCC5)cc4)c23)cc1
InChIInChI=1S/C22H21N5O/c1-3-7-16(8-4-1)20-19-21(23-15-24-22(19)28-26-20)25-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,23,24,25)
InChIKeyYHSHWBCTMCRTOH-UHFFFAOYSA-N
XLogP5.02
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 163322934) is 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is c1ccc(-c2noc3ncnc(Nc4ccc(N5CCCCC5)cc4)c23)cc1.
What is the InChIKey of 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is YHSHWBCTMCRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-3-7-16(8-4-1)20-19-21(23-15-24-22(19)28-26-20)25-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,23,24,25).
What are the key properties of 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(4-piperidin-1-ylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163322934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).