4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride

C133H168Cl4F9N27O8 — CID 157196988

About 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride (PubChem CID 157196988) has the molecular formula C133H168Cl4F9N27O8 and a molecular weight of 2585.78 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride
• PubChem CID: 157196988
• Molecular Formula: C133H168Cl4F9N27O8
• Molecular Weight: 2585.78 g/mol
• Exact Mass: 2582.22
• IUPAC Name: 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)NC1CCNCC1.C[C@H](Nc1nccc(-c2cc(Cl)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.Cl.NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C33H36F3N7O2.C28H28F3N7.C23H17ClF3N5.C17H26N2O2.C12H18N2.2C10H20N2O2.3ClH/c1-21(22-9-6-5-7-10-22)38-30-37-16-13-27(40-30)26-20-28(41-42-29(26)23-11-8-12-24(19-23)33(34,35)36)43-17-14-25(15-18-43)39-31(44)45-32(2,3)4;1-18(19-6-3-2-4-7-19)34-27-33-13-10-24(35-27)23-17-25(38-14-11-22(32)12-15-38)36-37-26(23)20-8-5-9-21(16-20)28(29,30)31;1-14(15-6-3-2-4-7-15)29-22-28-11-10-19(30-22)18-13-20(24)31-32-21(18)16-8-5-9-17(12-16)23(25,26)27;1-17(2,3)21-16(20)18-15-9-11-19(12-10-15)13-14-7-5-4-6-8-14;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;2*1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;;;/h5-13,16,19-21,25H,14-15,17-18H2,1-4H3,(H,39,44)(H,37,38,40);2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35);2-14H,1H3,(H,28,29,30);4-8,15H,9-13H2,1-3H3,(H,18,20);1-5,12H,6-10,13H2;2*8,11H,4-7H2,1-3H3,(H,12,13);3*1H/t21-;18-;14-;;;;;;;/m000......./s1
• InChIKey: KDRGCLVZDZHZIK-QVTZKELHSA-N
• XLogP: 28.03
• TPSA: 433.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.78
LogP ≤ 5	28.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride?

The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride (CID 157196988) is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride.

What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride?

The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride is CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)NC1CCNCC1.C[C@H](Nc1nccc(-c2cc(Cl)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.Cl.NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride?

The InChIKey is KDRGCLVZDZHZIK-QVTZKELHSA-N. The full InChI is InChI=1S/C33H36F3N7O2.C28H28F3N7.C23H17ClF3N5.C17H26N2O2.C12H18N2.2C10H20N2O2.3ClH/c1-21(22-9-6-5-7-10-22)38-30-37-16-13-27(40-30)26-20-28(41-42-29(26)23-11-8-12-24(19-23)33(34,35)36)43-17-14-25(15-18-43)39-31(44)45-32(2,3)4;1-18(19-6-3-2-4-7-19)34-27-33-13-10-24(35-27)23-17-25(38-14-11-22(32)12-15-38)36-37-26(23)20-8-5-9-21(16-20)28(29,30)31;1-14(15-6-3-2-4-7-15)29-22-28-11-10-19(30-22)18-13-20(24)31-32-21(18)16-8-5-9-17(12-16)23(25,26)27;1-17(2,3)21-16(20)18-15-9-11-19(12-10-15)13-14-7-5-4-6-8-14;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;2*1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;;;/h5-13,16,19-21,25H,14-15,17-18H2,1-4H3,(H,39,44)(H,37,38,40);2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35);2-14H,1H3,(H,28,29,30);4-8,15H,9-13H2,1-3H3,(H,18,20);1-5,12H,6-10,13H2;2*8,11H,4-7H2,1-3H3,(H,12,13);3*1H/t21-;18-;14-;;;;;;;/m000......./s1.

What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride?

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride has a molecular weight of 2585.78 g/mol, XLogP of 28.03, 25 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 157196988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).