1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

C30H35N9O — CID 123753030

About 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 123753030) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
• PubChem CID: 123753030
• Molecular Formula: C30H35N9O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
• SMILES: CC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCCC(O)C5)cc4)n3)CC2)nc1
• InChI: InChI=1S/C30H35N9O/c1-22(23-6-3-2-4-7-23)24-18-31-29(32-19-24)37-14-16-38(17-15-37)30-34-21-33-28(36-30)35-25-9-11-26(12-10-25)39-13-5-8-27(40)20-39/h2-4,6-7,9-12,18-19,21-22,27,40H,5,8,13-17,20H2,1H3,(H,33,34,35,36)
• InChIKey: XKXYJZXBDAAMKX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?

The IUPAC name of 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 123753030) is 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.

What is the SMILES notation for 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?

The canonical SMILES for 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is CC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCCC(O)C5)cc4)n3)CC2)nc1.

What is the InChIKey of 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?

The InChIKey is XKXYJZXBDAAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-22(23-6-3-2-4-7-23)24-18-31-29(32-19-24)37-14-16-38(17-15-37)30-34-21-33-28(36-30)35-25-9-11-26(12-10-25)39-13-5-8-27(40)20-39/h2-4,6-7,9-12,18-19,21-22,27,40H,5,8,13-17,20H2,1H3,(H,33,34,35,36).

What are the key properties of 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?

1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 537.67 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[5-(1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 123753030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).