2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C59H68N20O4 — CID 158832550

IUPAC2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CNC1CCN(c2ncc(-c3ccc(-c4cnc(C)o4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC34CCC(C3)C4)C2)nn1
InChIInChI=1S/C22H25N7O.C19H23N7O.C18H20N6O2/c30-20-7-15(16-10-24-25-11-16)1-2-18(20)19-12-23-21(28-27-19)29-6-4-17(13-29)26-22-5-3-14(8-22)9-22;1-12(2)23-15-5-6-26(11-15)19-20-10-17(24-25-19)16-4-3-13(7-18(16)27)14-8-21-22-9-14;1-11-20-9-17(26-11)12-3-4-14(16(25)7-12)15-8-21-18(23-22-15)24-6-5-13(10-24)19-2/h1-2,7,10-12,14,17,26,30H,3-6,8-9,13H2,(H,24,25);3-4,7-10,12,15,23,27H,5-6,11H2,1-2H3,(H,21,22);3-4,7-9,13,19,25H,5-6,10H2,1-2H3/t;15-;/m.0./s1
InChIKeyIXFOKJZYLDGYOL-LBPSVBMUSA-N
MW1121.33 g/mol
LogP6.96
Rot. Bonds14

About 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 158832550) has the molecular formula C59H68N20O4 and a molecular weight of 1121.33 g/mol. Its IUPAC name is 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID158832550
Molecular FormulaC59H68N20O4
Molecular Weight1121.33 g/mol
Exact Mass1120.57
IUPAC Name2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CNC1CCN(c2ncc(-c3ccc(-c4cnc(C)o4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC34CCC(C3)C4)C2)nn1
InChIInChI=1S/C22H25N7O.C19H23N7O.C18H20N6O2/c30-20-7-15(16-10-24-25-11-16)1-2-18(20)19-12-23-21(28-27-19)29-6-4-17(13-29)26-22-5-3-14(8-22)9-22;1-12(2)23-15-5-6-26(11-15)19-20-10-17(24-25-19)16-4-3-13(7-18(16)27)14-8-21-22-9-14;1-11-20-9-17(26-11)12-3-4-14(16(25)7-12)15-8-21-18(23-22-15)24-6-5-13(10-24)19-2/h1-2,7,10-12,14,17,26,30H,3-6,8-9,13H2,(H,24,25);3-4,7-10,12,15,23,27H,5-6,11H2,1-2H3,(H,21,22);3-4,7-9,13,19,25H,5-6,10H2,1-2H3/t;15-;/m.0./s1
InChIKeyIXFOKJZYLDGYOL-LBPSVBMUSA-N
XLogP6.96
TPSA305.90 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.33
LogP ≤ 56.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 158832550) is 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CNC1CCN(c2ncc(-c3ccc(-c4cnc(C)o4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC34CCC(C3)C4)C2)nn1.
What is the InChIKey of 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is IXFOKJZYLDGYOL-LBPSVBMUSA-N. The full InChI is InChI=1S/C22H25N7O.C19H23N7O.C18H20N6O2/c30-20-7-15(16-10-24-25-11-16)1-2-18(20)19-12-23-21(28-27-19)29-6-4-17(13-29)26-22-5-3-14(8-22)9-22;1-12(2)23-15-5-6-26(11-15)19-20-10-17(24-25-19)16-4-3-13(7-18(16)27)14-8-21-22-9-14;1-11-20-9-17(26-11)12-3-4-14(16(25)7-12)15-8-21-18(23-22-15)24-6-5-13(10-24)19-2/h1-2,7,10-12,14,17,26,30H,3-6,8-9,13H2,(H,24,25);3-4,7-10,12,15,23,27H,5-6,11H2,1-2H3,(H,21,22);3-4,7-9,13,19,25H,5-6,10H2,1-2H3/t;15-;/m.0./s1.
What are the key properties of 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 1121.33 g/mol, XLogP of 6.96, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-bicyclo[2.1.1]hexanylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 158832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).