1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine

C99H109N27O9S — CID 160701567

IUPAC1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCC(O)CNc1ccc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CC(c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2ccc(NCCS(C)(=O)=O)nc2)n1)C1CC1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)c4)cc3)C3CC3)no2)cn1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)n4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C25H27N7O3S.C25H27N7O2.C25H28N6O2.C24H27N7O2/c1-25(20-8-9-20,19-6-3-16(4-7-19)18-14-29-24(26)30-15-18)23-31-22(35-32-23)17-5-10-21(28-13-17)27-11-12-36(2,33)34;1-15(33)11-27-21-10-5-17(12-28-21)22-31-23(32-34-22)25(2,20-8-9-20)19-6-3-16(4-7-19)18-13-29-24(26)30-14-18;1-16-12-18(13-27-22(16)26)17-4-6-20(7-5-17)25(2,21-8-9-21)24-29-23(33-30-24)19-14-28-31(15-19)10-11-32-3;1-15-21(25)26-13-20(28-15)16-4-6-18(7-5-16)24(2,19-8-9-19)23-29-22(33-30-23)17-12-27-31(14-17)10-11-32-3/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,27,28)(H2,26,29,30);3-7,10,12-15,20,33H,8-9,11H2,1-2H3,(H,27,28)(H2,26,29,30);4-7,12-15,21H,8-11H2,1-3H3,(H2,26,27);4-7,12-14,19H,8-11H2,1-3H3,(H2,25,26)/t;;25-;24-/m..00/s1
InChIKeyRQRJPDSUGZZXAG-UBQYKMTNSA-N
MW1853.21 g/mol
LogP14.91
Rot. Bonds33

About 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine

1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (PubChem CID 160701567) has the molecular formula C99H109N27O9S and a molecular weight of 1853.21 g/mol. Its IUPAC name is 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
PubChem CID160701567
Molecular FormulaC99H109N27O9S
Molecular Weight1853.21 g/mol
Exact Mass1851.86
IUPAC Name1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILESCC(O)CNc1ccc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CC(c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2ccc(NCCS(C)(=O)=O)nc2)n1)C1CC1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)c4)cc3)C3CC3)no2)cn1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)n4)cc3)C3CC3)no2)cn1
InChIInChI=1S/C25H27N7O3S.C25H27N7O2.C25H28N6O2.C24H27N7O2/c1-25(20-8-9-20,19-6-3-16(4-7-19)18-14-29-24(26)30-15-18)23-31-22(35-32-23)17-5-10-21(28-13-17)27-11-12-36(2,33)34;1-15(33)11-27-21-10-5-17(12-28-21)22-31-23(32-34-22)25(2,20-8-9-20)19-6-3-16(4-7-19)18-13-29-24(26)30-14-18;1-16-12-18(13-27-22(16)26)17-4-6-20(7-5-17)25(2,21-8-9-21)24-29-23(33-30-24)19-14-28-31(15-19)10-11-32-3;1-15-21(25)26-13-20(28-15)16-4-6-18(7-5-16)24(2,19-8-9-19)23-29-22(33-30-23)17-12-27-31(14-17)10-11-32-3/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,27,28)(H2,26,29,30);3-7,10,12-15,20,33H,8-9,11H2,1-2H3,(H,27,28)(H2,26,29,30);4-7,12-15,21H,8-11H2,1-3H3,(H2,26,27);4-7,12-14,19H,8-11H2,1-3H3,(H2,25,26)/t;;25-;24-/m..00/s1
InChIKeyRQRJPDSUGZZXAG-UBQYKMTNSA-N
XLogP14.91
TPSA508.30 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.21
LogP ≤ 514.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (CID 160701567) is 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is CC(O)CNc1ccc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CC(c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2ccc(NCCS(C)(=O)=O)nc2)n1)C1CC1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)c4)cc3)C3CC3)no2)cn1.COCCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)c(C)n4)cc3)C3CC3)no2)cn1.
What is the InChIKey of 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
The InChIKey is RQRJPDSUGZZXAG-UBQYKMTNSA-N. The full InChI is InChI=1S/C25H27N7O3S.C25H27N7O2.C25H28N6O2.C24H27N7O2/c1-25(20-8-9-20,19-6-3-16(4-7-19)18-14-29-24(26)30-15-18)23-31-22(35-32-23)17-5-10-21(28-13-17)27-11-12-36(2,33)34;1-15(33)11-27-21-10-5-17(12-28-21)22-31-23(32-34-22)25(2,20-8-9-20)19-6-3-16(4-7-19)18-13-29-24(26)30-14-18;1-16-12-18(13-27-22(16)26)17-4-6-20(7-5-17)25(2,21-8-9-21)24-29-23(33-30-24)19-14-28-31(15-19)10-11-32-3;1-15-21(25)26-13-20(28-15)16-4-6-18(7-5-16)24(2,19-8-9-19)23-29-22(33-30-23)17-12-27-31(14-17)10-11-32-3/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,27,28)(H2,26,29,30);3-7,10,12-15,20,33H,8-9,11H2,1-2H3,(H,27,28)(H2,26,29,30);4-7,12-15,21H,8-11H2,1-3H3,(H2,26,27);4-7,12-14,19H,8-11H2,1-3H3,(H2,25,26)/t;;25-;24-/m..00/s1.
What are the key properties of 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?
1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine has a molecular weight of 1853.21 g/mol, XLogP of 14.91, 33 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-2-ol;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyrazin-2-amine;5-[4-[(1R)-1-cyclopropyl-1-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]-3-methylpyridin-2-amine;5-[4-[1-cyclopropyl-1-[5-[6-(2-methylsulfonylethylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 160701567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).