2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol

C116H130F2N36O6 — CID 163612722

About 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol

2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol (PubChem CID 163612722) has the molecular formula C116H130F2N36O6 and a molecular weight of 2162.56 g/mol. Its IUPAC name is 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol.

Molecular Properties

• Compound Name: 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
• PubChem CID: 163612722
• Molecular Formula: C116H130F2N36O6
• Molecular Weight: 2162.56 g/mol
• Exact Mass: 2161.09
• IUPAC Name: 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
• SMILES: CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)C1CC(N)C1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)C1CC2(CNC2)C1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@@H]1CCNCC1(F)F.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@@H]1CCNCC12CC2.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@H]1CCCNCC1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@H]1CCNC1
• InChI: InChI=1S/C21H24N6O.C20H22N6O.C20H24N6O.C19H20F2N6O.2C18H20N6O/c1-26(19-6-9-22-14-21(19)7-8-21)20-23-13-17(24-25-20)16-5-4-15(12-18(16)28)27-10-2-3-11-27;1-25(15-9-20(10-15)12-21-13-20)19-22-11-17(23-24-19)16-5-4-14(8-18(16)27)26-6-2-3-7-26;1-25(15-5-4-9-21-10-8-15)20-22-14-18(23-24-20)17-7-6-16(13-19(17)27)26-11-2-3-12-26;1-26(17-6-7-22-12-19(17,20)21)18-23-11-15(24-25-18)14-5-4-13(10-16(14)28)27-8-2-3-9-27;1-23(14-6-7-19-11-14)18-20-12-16(21-22-18)15-5-4-13(10-17(15)25)24-8-2-3-9-24;1-23(14-8-12(19)9-14)18-20-11-16(21-22-18)15-5-4-13(10-17(15)25)24-6-2-3-7-24/h2-5,10-13,19,22,28H,6-9,14H2,1H3;2-8,11,15,21,27H,9-10,12-13H2,1H3;2-3,6-7,11-15,21,27H,4-5,8-10H2,1H3;2-5,8-11,17,22,28H,6-7,12H2,1H3;2-5,8-10,12,14,19,25H,6-7,11H2,1H3;2-7,10-12,14,25H,8-9,19H2,1H3/t19-;;15-;17-;14-;/m1.010./s1
• InChIKey: HHIBYPOKZVIDLV-OYSFQKPXSA-N
• XLogP: 13.71
• TPSA: 488.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.56
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?

The IUPAC name of 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol (CID 163612722) is 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol.

What is the SMILES notation for 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?

The canonical SMILES for 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol is CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)C1CC(N)C1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)C1CC2(CNC2)C1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@@H]1CCNCC1(F)F.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@@H]1CCNCC12CC2.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@H]1CCCNCC1.CN(c1ncc(-c2ccc(-n3cccc3)cc2O)nn1)[C@H]1CCNC1.

What is the InChIKey of 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?

The InChIKey is HHIBYPOKZVIDLV-OYSFQKPXSA-N. The full InChI is InChI=1S/C21H24N6O.C20H22N6O.C20H24N6O.C19H20F2N6O.2C18H20N6O/c1-26(19-6-9-22-14-21(19)7-8-21)20-23-13-17(24-25-20)16-5-4-15(12-18(16)28)27-10-2-3-11-27;1-25(15-9-20(10-15)12-21-13-20)19-22-11-17(23-24-19)16-5-4-14(8-18(16)27)26-6-2-3-7-26;1-25(15-5-4-9-21-10-8-15)20-22-14-18(23-24-20)17-7-6-16(13-19(17)27)26-11-2-3-12-26;1-26(17-6-7-22-12-19(17,20)21)18-23-11-15(24-25-18)14-5-4-13(10-16(14)28)27-8-2-3-9-27;1-23(14-6-7-19-11-14)18-20-12-16(21-22-18)15-5-4-13(10-17(15)25)24-8-2-3-9-24;1-23(14-8-12(19)9-14)18-20-11-16(21-22-18)15-5-4-13(10-17(15)25)24-6-2-3-7-24/h2-5,10-13,19,22,28H,6-9,14H2,1H3;2-8,11,15,21,27H,9-10,12-13H2,1H3;2-3,6-7,11-15,21,27H,4-5,8-10H2,1H3;2-5,8-11,17,22,28H,6-7,12H2,1H3;2-5,8-10,12,14,19,25H,6-7,11H2,1H3;2-7,10-12,14,25H,8-9,19H2,1H3/t19-;;15-;17-;14-;/m1.010./s1.

What are the key properties of 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?

2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol has a molecular weight of 2162.56 g/mol, XLogP of 13.71, 24 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-aminocyclobutyl)-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(8R)-5-azaspiro[2.5]octan-8-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4S)-azepan-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[[(4R)-3,3-difluoropiperidin-4-yl]-methylamino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol;2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol is sourced from PubChem (CID 163612722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).