3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

C94H103N31O3 — CID 157288084

About 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (PubChem CID 157288084) has the molecular formula C94H103N31O3 and a molecular weight of 1715.07 g/mol. Its IUPAC name is 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.

Molecular Properties

• Compound Name: 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
• PubChem CID: 157288084
• Molecular Formula: C94H103N31O3
• Molecular Weight: 1715.07 g/mol
• Exact Mass: 1713.89
• IUPAC Name: 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOC4=O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCO)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CCC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1
• InChI: InChI=1S/C25H28N8.C24H26N8O2.C24H26N8.C21H23N7O/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25;1-30-10-7-21(29-30)20-15-26-22(18-6-3-5-17(13-18)19-14-27-31(2)16-19)28-23(20)25-8-4-9-32-11-12-34-24(32)33;1-31-12-18(9-27-31)16-4-3-5-17(8-16)21-26-11-20(19-10-28-32(2)13-19)22(29-21)30-24-7-6-23(25,14-24)15-24;1-27-9-7-19(26-27)18-13-23-20(25-21(18)22-8-4-10-29)16-6-3-5-15(11-16)17-12-24-28(2)14-17/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31);3,5-7,10,13-16H,4,8-9,11-12H2,1-2H3,(H,25,26,28);3-5,8-13H,6-7,14-15,25H2,1-2H3,(H,26,29,30);3,5-7,9,11-14,29H,4,8,10H2,1-2H3,(H,22,23,25)
• InChIKey: BAMAZCNBBAOWBR-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 395.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.07
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The IUPAC name of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (CID 157288084) is 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.

What is the SMILES notation for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The canonical SMILES for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOC4=O)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCO)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CCC(N)(C4)C5)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.

What is the InChIKey of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

The InChIKey is BAMAZCNBBAOWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8.C24H26N8O2.C24H26N8.C21H23N7O/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25;1-30-10-7-21(29-30)20-15-26-22(18-6-3-5-17(13-18)19-14-27-31(2)16-19)28-23(20)25-8-4-9-32-11-12-34-24(32)33;1-31-12-18(9-27-31)16-4-3-5-17(8-16)21-26-11-20(19-10-28-32(2)13-19)22(29-21)30-24-7-6-23(25,14-24)15-24;1-27-9-7-19(26-27)18-13-23-20(25-21(18)22-8-4-10-29)16-6-3-5-15(11-16)17-12-24-28(2)14-17/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31);3,5-7,10,13-16H,4,8-9,11-12H2,1-2H3,(H,25,26,28);3-5,8-13H,6-7,14-15,25H2,1-2H3,(H,26,29,30);3,5-7,9,11-14,29H,4,8,10H2,1-2H3,(H,22,23,25).

What are the key properties of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?

3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine has a molecular weight of 1715.07 g/mol, XLogP of 12.94, 25 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propan-1-ol;3-[3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[2.1.1]hexane-1,4-diamine;2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is sourced from PubChem (CID 157288084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).