1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C92H88Cl3F3N24O6S2 — CID 159453100

About 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 159453100) has the molecular formula C92H88Cl3F3N24O6S2 and a molecular weight of 1853.36 g/mol. Its IUPAC name is 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 159453100
• Molecular Formula: C92H88Cl3F3N24O6S2
• Molecular Weight: 1853.36 g/mol
• Exact Mass: 1850.58
• IUPAC Name: 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.CC(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1.COOSNCCc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1.CS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1
• InChI: InChI=1S/C25H23F3N6O.C24H23ClN6O.C23H23ClN6O2S.C20H19ClN6O2S/c1-15(35)34-12-10-16(11-13-34)21-14-22(31-24-18-7-3-5-9-20(18)32-33-24)30-23(29-21)17-6-2-4-8-19(17)25(26,27)28;1-15(32)31-13-7-6-12-21(31)20-14-22(27-23(26-20)16-8-2-4-10-18(16)25)28-24-17-9-3-5-11-19(17)29-30-24;1-33(31,32)30-13-7-6-12-20(30)19-14-21(26-22(25-19)15-8-2-4-10-17(15)24)27-23-16-9-3-5-11-18(16)28-29-23;1-28-29-30-22-11-10-13-12-18(24-19(23-13)14-6-2-4-8-16(14)21)25-20-15-7-3-5-9-17(15)26-27-20/h2-9,14,16H,10-13H2,1H3,(H2,29,30,31,32,33);2-5,8-11,14,21H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,25,26,27,28,29);2-9,12,22H,10-11H2,1H3,(H2,23,24,25,26,27)
• InChIKey: LTPZNIHNTAUDTC-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 374.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.36
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 159453100) is 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.CC(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1.COOSNCCc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1.CS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)n1.

What is the InChIKey of 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is LTPZNIHNTAUDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O.C24H23ClN6O.C23H23ClN6O2S.C20H19ClN6O2S/c1-15(35)34-12-10-16(11-13-34)21-14-22(31-24-18-7-3-5-9-20(18)32-33-24)30-23(29-21)17-6-2-4-8-19(17)25(26,27)28;1-15(32)31-13-7-6-12-21(31)20-14-22(27-23(26-20)16-8-2-4-10-18(16)25)28-24-17-9-3-5-11-19(17)29-30-24;1-33(31,32)30-13-7-6-12-20(30)19-14-21(26-22(25-19)15-8-2-4-10-17(15)24)27-23-16-9-3-5-11-18(16)28-29-23;1-28-29-30-22-11-10-13-12-18(24-19(23-13)14-6-2-4-8-16(14)21)25-20-15-7-3-5-9-17(15)26-27-20/h2-9,14,16H,10-13H2,1H3,(H2,29,30,31,32,33);2-5,8-11,14,21H,6-7,12-13H2,1H3,(H2,26,27,28,29,30);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,25,26,27,28,29);2-9,12,22H,10-11H2,1H3,(H2,23,24,25,26,27).

What are the key properties of 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 1853.36 g/mol, XLogP of 20.59, 22 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;N-[2-(2-chlorophenyl)-6-[2-(methylperoxysulfanylamino)ethyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[2-(2-chlorophenyl)-6-(1-methylsulfonylpiperidin-2-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159453100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).