4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol

C22H21N7O2 — CID 44589505

IUPAC4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
InChIInChI=1S/C22H21N7O2/c30-17-5-3-16(4-6-17)26-19-18(21-29-28-20(31-21)15-1-2-15)13-25-22(27-19)24-12-9-14-7-10-23-11-8-14/h3-8,10-11,13,15,30H,1-2,9,12H2,(H2,24,25,26,27)
InChIKeyPBPZCBWBEMJSBP-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.90
Rot. Bonds8

About 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol

4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol (PubChem CID 44589505) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
PubChem CID44589505
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
InChIInChI=1S/C22H21N7O2/c30-17-5-3-16(4-6-17)26-19-18(21-29-28-20(31-21)15-1-2-15)13-25-22(27-19)24-12-9-14-7-10-23-11-8-14/h3-8,10-11,13,15,30H,1-2,9,12H2,(H2,24,25,26,27)
InChIKeyPBPZCBWBEMJSBP-UHFFFAOYSA-N
XLogP3.90
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol (CID 44589505) is 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1.
What is the InChIKey of 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The InChIKey is PBPZCBWBEMJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-17-5-3-16(4-6-17)26-19-18(21-29-28-20(31-21)15-1-2-15)13-25-22(27-19)24-12-9-14-7-10-23-11-8-14/h3-8,10-11,13,15,30H,1-2,9,12H2,(H2,24,25,26,27).
What are the key properties of 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol has a molecular weight of 415.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 44589505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).