2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol

C60H72N22O3 — CID 159190910

About 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol

2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol (PubChem CID 159190910) has the molecular formula C60H72N22O3 and a molecular weight of 1149.39 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
• PubChem CID: 159190910
• Molecular Formula: C60H72N22O3
• Molecular Weight: 1149.39 g/mol
• Exact Mass: 1148.62
• IUPAC Name: 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
• SMILES: CC1(C)CC(Nc2cnc(-c3ccc(-n4nccn4)cc3O)nn2)CC(C)(C)N1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC[C@@H](NC3CCC3)C2)nn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC[C@H](NC3CCC3)C2)nn1
• InChI: InChI=1S/C20H26N8O.2C20H23N7O/c1-19(2)10-13(11-20(3,4)27-19)24-17-12-21-18(26-25-17)15-6-5-14(9-16(15)29)28-22-7-8-23-28;2*28-19-8-13(14-9-22-23-10-14)4-5-17(19)18-11-21-20(26-25-18)27-7-6-16(12-27)24-15-2-1-3-15/h5-9,12-13,27,29H,10-11H2,1-4H3,(H,24,25);2*4-5,8-11,15-16,24,28H,1-3,6-7,12H2,(H,22,23)/t;2*16-/m.10/s1
• InChIKey: KOBOZXNAFVZEAJ-KCNXTTGMSA-N
• XLogP: 7.26
• TPSA: 319.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.39
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol?

The IUPAC name of 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol (CID 159190910) is 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol.

What is the SMILES notation for 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol?

The canonical SMILES for 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol is CC1(C)CC(Nc2cnc(-c3ccc(-n4nccn4)cc3O)nn2)CC(C)(C)N1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC[C@@H](NC3CCC3)C2)nn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC[C@H](NC3CCC3)C2)nn1.

What is the InChIKey of 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol?

The InChIKey is KOBOZXNAFVZEAJ-KCNXTTGMSA-N. The full InChI is InChI=1S/C20H26N8O.2C20H23N7O/c1-19(2)10-13(11-20(3,4)27-19)24-17-12-21-18(26-25-17)15-6-5-14(9-16(15)29)28-22-7-8-23-28;2*28-19-8-13(14-9-22-23-10-14)4-5-17(19)18-11-21-20(26-25-18)27-7-6-16(12-27)24-15-2-1-3-15/h5-9,12-13,27,29H,10-11H2,1-4H3,(H,24,25);2*4-5,8-11,15-16,24,28H,1-3,6-7,12H2,(H,22,23)/t;2*16-/m.10/s1.

What are the key properties of 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol?

2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol has a molecular weight of 1149.39 g/mol, XLogP of 7.26, 14 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol is sourced from PubChem (CID 159190910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).