2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C64H67N19O3S3 — CID 159351482

About 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 159351482) has the molecular formula C64H67N19O3S3 and a molecular weight of 1246.57 g/mol. Its IUPAC name is 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 159351482
• Molecular Formula: C64H67N19O3S3
• Molecular Weight: 1246.57 g/mol
• Exact Mass: 1245.48
• IUPAC Name: 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: CN1CC(N(C)c2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)C1.CNC1CCC(N(C)c2nc3cnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)CC1.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CC[C@H]4CCCC[C@H]43)nc2nn1
• InChI: InChI=1S/C23H26N6OS.C22H22N6OS.C19H19N7OS/c1-24-16-4-6-17(7-5-16)29(2)23-28-20-13-25-19(10-22(20)31-23)18-8-3-14(9-21(18)30)15-11-26-27-12-15;29-19-9-14(15-11-23-24-12-15)5-6-16(19)17-10-20-21(27-26-17)25-22(30-20)28-8-7-13-3-1-2-4-18(13)28;1-25-9-13(10-25)26(2)19-22-18-17(28-19)6-15(23-24-18)14-4-3-11(5-16(14)27)12-7-20-21-8-12/h3,8-13,16-17,24,30H,4-7H2,1-2H3,(H,26,27);5-6,9-13,18,29H,1-4,7-8H2,(H,23,24);3-8,13,27H,9-10H2,1-2H3,(H,20,21)/t;13-,18-;/m.1./s1
• InChIKey: LHJPJRBHIJDCBX-SXVOQMNZSA-N
• XLogP: 11.64
• TPSA: 274.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.57
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 159351482) is 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CN1CC(N(C)c2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)C1.CNC1CCC(N(C)c2nc3cnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)CC1.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CC[C@H]4CCCC[C@H]43)nc2nn1.

What is the InChIKey of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is LHJPJRBHIJDCBX-SXVOQMNZSA-N. The full InChI is InChI=1S/C23H26N6OS.C22H22N6OS.C19H19N7OS/c1-24-16-4-6-17(7-5-16)29(2)23-28-20-13-25-19(10-22(20)31-23)18-8-3-14(9-21(18)30)15-11-26-27-12-15;29-19-9-14(15-11-23-24-12-15)5-6-16(19)17-10-20-21(27-26-17)25-22(30-20)28-8-7-13-3-1-2-4-18(13)28;1-25-9-13(10-25)26(2)19-22-18-17(28-19)6-15(23-24-18)14-4-3-11(5-16(14)27)12-7-20-21-8-12/h3,8-13,16-17,24,30H,4-7H2,1-2H3,(H,26,27);5-6,9-13,18,29H,1-4,7-8H2,(H,23,24);3-8,13,27H,9-10H2,1-2H3,(H,20,21)/t;13-,18-;/m.1./s1.

What are the key properties of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 1246.57 g/mol, XLogP of 11.64, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[2-[methyl-[4-(methylamino)cyclohexyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl-(1-methylazetidin-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 159351482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).