5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine

C24H28N8O — CID 56838888

IUPAC5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C24H28N8O/c1-24(20-8-9-20,19-6-4-16(5-7-19)17-12-26-23(25)27-13-17)22-29-21(33-30-22)18-14-28-32(15-18)11-10-31(2)3/h4-7,12-15,20H,8-11H2,1-3H3,(H2,25,26,27)/t24-/m0/s1
InChIKeyKDIHNMYGWTUGIV-DEOSSOPVSA-N
MW444.54 g/mol
LogP3.25
Rot. Bonds8

About 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine

5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (PubChem CID 56838888) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
PubChem CID56838888
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C24H28N8O/c1-24(20-8-9-20,19-6-4-16(5-7-19)17-12-26-23(25)27-13-17)22-29-21(33-30-22)18-14-28-32(15-18)11-10-31(2)3/h4-7,12-15,20H,8-11H2,1-3H3,(H2,25,26,27)/t24-/m0/s1
InChIKeyKDIHNMYGWTUGIV-DEOSSOPVSA-N
XLogP3.25
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (CID 56838888) is 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.
What is the InChIKey of 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The InChIKey is KDIHNMYGWTUGIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N8O/c1-24(20-8-9-20,19-6-4-16(5-7-19)17-12-26-23(25)27-13-17)22-29-21(33-30-22)18-14-28-32(15-18)11-10-31(2)3/h4-7,12-15,20H,8-11H2,1-3H3,(H2,25,26,27)/t24-/m0/s1.
What are the key properties of 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine has a molecular weight of 444.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56838888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).