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

C24H29N8O+ — CID 137101447

IUPAC5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCN(C)CC[n+]1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)c[nH]1
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)/p+1/t24-/m0/s1
InChIKeyKDIHNMYGWTUGIV-DEOSSOPVSA-O
MW445.55 g/mol
LogP2.67
Rot. Bonds8

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

5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (PubChem CID 137101447) has the molecular formula C24H29N8O+ and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
PubChem CID137101447
Molecular FormulaC24H29N8O+
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC Name5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCN(C)CC[n+]1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)c[nH]1
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)/p+1/t24-/m0/s1
InChIKeyKDIHNMYGWTUGIV-DEOSSOPVSA-O
XLogP2.67
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (CID 137101447) is 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-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-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is CN(C)CC[n+]1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)c[nH]1.
What is the InChIKey of 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The InChIKey is KDIHNMYGWTUGIV-DEOSSOPVSA-O. 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)/p+1/t24-/m0/s1.
What are the key properties of 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine has a molecular weight of 445.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-cyclopropyl-1-[5-[2-[2-(dimethylamino)ethyl]-1H-pyrazol-2-ium-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 137101447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).