2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol

C68H80N20O3 — CID 159399019

About 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol

2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol (PubChem CID 159399019) has the molecular formula C68H80N20O3 and a molecular weight of 1225.52 g/mol. Its IUPAC name is 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol.

Molecular Properties

• Compound Name: 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol
• PubChem CID: 159399019
• Molecular Formula: C68H80N20O3
• Molecular Weight: 1225.52 g/mol
• Exact Mass: 1224.67
• IUPAC Name: 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol
• SMILES: CN(c1cnc(-c2ccc(-c3cccnc3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.C[C@@H]1C[C@H](C)CN(c2ncc(-c3ccc(-c4ccc5nccn5n4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CCCC3)C2)nn1
• InChI: InChI=1S/C24H30N6O.C22H23N7O.C22H27N7O/c1-23(2)12-18(13-24(3,4)29-23)30(5)21-15-26-22(28-27-21)19-9-8-16(11-20(19)31)17-7-6-10-25-14-17;1-14-9-15(2)13-28(12-14)22-24-11-19(25-26-22)17-4-3-16(10-20(17)30)18-5-6-21-23-7-8-29(21)27-18;30-21-9-16(17-11-25-26-12-17)5-6-19(21)20-13-24-22(28-27-20)29-8-7-15(14-29)10-23-18-3-1-2-4-18/h6-11,14-15,18,29,31H,12-13H2,1-5H3;3-8,10-11,14-15,30H,9,12-13H2,1-2H3;5-6,9,11-13,15,18,23,30H,1-4,7-8,10,14H2,(H,25,26)/t;14-,15+
• InChIKey: LNCHBFZXOHEBRC-AKAXSVMNSA-N
• XLogP: 10.48
• TPSA: 282.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.52
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol?

The IUPAC name of 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol (CID 159399019) is 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol.

What is the SMILES notation for 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol?

The canonical SMILES for 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol is CN(c1cnc(-c2ccc(-c3cccnc3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.C[C@@H]1C[C@H](C)CN(c2ncc(-c3ccc(-c4ccc5nccn5n4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CCCC3)C2)nn1.

What is the InChIKey of 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol?

The InChIKey is LNCHBFZXOHEBRC-AKAXSVMNSA-N. The full InChI is InChI=1S/C24H30N6O.C22H23N7O.C22H27N7O/c1-23(2)12-18(13-24(3,4)29-23)30(5)21-15-26-22(28-27-21)19-9-8-16(11-20(19)31)17-7-6-10-25-14-17;1-14-9-15(2)13-28(12-14)22-24-11-19(25-26-22)17-4-3-16(10-20(17)30)18-5-6-21-23-7-8-29(21)27-18;30-21-9-16(17-11-25-26-12-17)5-6-19(21)20-13-24-22(28-27-20)29-8-7-15(14-29)10-23-18-3-1-2-4-18/h6-11,14-15,18,29,31H,12-13H2,1-5H3;3-8,10-11,14-15,30H,9,12-13H2,1-2H3;5-6,9,11-13,15,18,23,30H,1-4,7-8,10,14H2,(H,25,26)/t;14-,15+;.

What are the key properties of 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol?

2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol has a molecular weight of 1225.52 g/mol, XLogP of 10.48, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(cyclopentylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-pyridin-3-ylphenol is sourced from PubChem (CID 159399019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).