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

C22H21N7O2 — CID 44589506

IUPAC3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C22H21N7O2/c30-17-3-1-2-16(12-17)26-19-18(21-29-28-20(31-21)15-4-5-15)13-25-22(27-19)24-11-8-14-6-9-23-10-7-14/h1-3,6-7,9-10,12-13,15,30H,4-5,8,11H2,(H2,24,25,26,27)
InChIKeyDGIDRZDTIIWYJJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.90
Rot. Bonds8

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

3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol (PubChem CID 44589506) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
PubChem CID44589506
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C22H21N7O2/c30-17-3-1-2-16(12-17)26-19-18(21-29-28-20(31-21)15-4-5-15)13-25-22(27-19)24-11-8-14-6-9-23-10-7-14/h1-3,6-7,9-10,12-13,15,30H,4-5,8,11H2,(H2,24,25,26,27)
InChIKeyDGIDRZDTIIWYJJ-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol (CID 44589506) is 3-[[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 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)c1.
What is the InChIKey of 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
The InChIKey is DGIDRZDTIIWYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-17-3-1-2-16(12-17)26-19-18(21-29-28-20(31-21)15-4-5-15)13-25-22(27-19)24-11-8-14-6-9-23-10-7-14/h1-3,6-7,9-10,12-13,15,30H,4-5,8,11H2,(H2,24,25,26,27).
What are the key properties of 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol?
3-[[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 3-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 44589506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).