1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine

C72H84N24O2 — CID 158262529

About 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine

1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 158262529) has the molecular formula C72H84N24O2 and a molecular weight of 1317.63 g/mol. Its IUPAC name is 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
• PubChem CID: 158262529
• Molecular Formula: C72H84N24O2
• Molecular Weight: 1317.63 g/mol
• Exact Mass: 1316.72
• IUPAC Name: 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
• SMILES: CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC(N)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCC(O)CC4)n3)c2)cn1
• InChI: InChI=1S/C25H30N8O.C24H28N8.C23H26N8O/c1-31-16-20(13-28-31)18-4-3-5-19(12-18)24-27-15-23(21-14-29-32(2)17-21)25(30-24)26-8-11-33-9-6-22(34)7-10-33;1-31-11-10-22(30-31)21-14-26-23(29-24(21)28-20-8-6-19(25)7-9-20)17-5-3-4-16(12-17)18-13-27-32(2)15-18;1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h3-5,12-17,22,34H,6-11H2,1-2H3,(H,26,27,30);3-5,10-15,19-20H,6-9,25H2,1-2H3,(H,26,28,29);4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29)
• InChIKey: GIAUFICMKJLMOA-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 298.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1317.63
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?

The IUPAC name of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 158262529) is 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC(N)CC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCC(O)CC4)n3)c2)cn1.

What is the InChIKey of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?

The InChIKey is GIAUFICMKJLMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O.C24H28N8.C23H26N8O/c1-31-16-20(13-28-31)18-4-3-5-19(12-18)24-27-15-23(21-14-29-32(2)17-21)25(30-24)26-8-11-33-9-6-22(34)7-10-33;1-31-11-10-22(30-31)21-14-26-23(29-24(21)28-20-8-6-19(25)7-9-20)17-5-3-4-16(12-17)18-13-27-32(2)15-18;1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h3-5,12-17,22,34H,6-11H2,1-2H3,(H,26,27,30);3-5,10-15,19-20H,6-9,25H2,1-2H3,(H,26,28,29);4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29).

What are the key properties of 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?

1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 1317.63 g/mol, XLogP of 9.32, 20 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-4-ol;N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide;4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 158262529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).