5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

C22H18FN5O3S — CID 90313391

IUPAC5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)Cc3nc(C4CC4)no3)cc2F)cn1
InChIInChI=1S/C22H18FN5O3S/c23-18-9-14(7-8-16(18)15-10-25-22(24)26-11-15)17-3-1-2-4-19(17)32(29,30)12-20-27-21(28-31-20)13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,24,25,26)
InChIKeyJCHQZGBGRBWLAS-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.77
Rot. Bonds6

About 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90313391) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90313391
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)Cc3nc(C4CC4)no3)cc2F)cn1
InChIInChI=1S/C22H18FN5O3S/c23-18-9-14(7-8-16(18)15-10-25-22(24)26-11-15)17-3-1-2-4-19(17)32(29,30)12-20-27-21(28-31-20)13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,24,25,26)
InChIKeyJCHQZGBGRBWLAS-UHFFFAOYSA-N
XLogP3.77
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90313391) is 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)Cc3nc(C4CC4)no3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is JCHQZGBGRBWLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-18-9-14(7-8-16(18)15-10-25-22(24)26-11-15)17-3-1-2-4-19(17)32(29,30)12-20-27-21(28-31-20)13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,24,25,26).
What are the key properties of 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 451.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).