2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one

C29H37N9O5 — CID 166765568

About 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one

2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one (PubChem CID 166765568) has the molecular formula C29H37N9O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 166765568
• Molecular Formula: C29H37N9O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one
• SMILES: [H]/N=C/c1c(NC(CC)C(=O)N2CCN(c3ccc(OCCOCCOC)cc3)CC2)nc(N)n2nc(-c3ccco3)nc12
• InChI: InChI=1S/C29H37N9O5/c1-3-23(32-25-22(19-30)27-33-26(24-5-4-14-43-24)35-38(27)29(31)34-25)28(39)37-12-10-36(11-13-37)20-6-8-21(9-7-20)42-18-17-41-16-15-40-2/h4-9,14,19,23,30,32H,3,10-13,15-18H2,1-2H3,(H2,31,34)/b30-19+
• InChIKey: NKHQHDQZQDCCMN-NDZAJKAJSA-N
• XLogP: 2.55
• TPSA: 169.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one (CID 166765568) is 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one is [H]/N=C/c1c(NC(CC)C(=O)N2CCN(c3ccc(OCCOCCOC)cc3)CC2)nc(N)n2nc(-c3ccco3)nc12.

What is the InChIKey of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one?

The InChIKey is NKHQHDQZQDCCMN-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H37N9O5/c1-3-23(32-25-22(19-30)27-33-26(24-5-4-14-43-24)35-38(27)29(31)34-25)28(39)37-12-10-36(11-13-37)20-6-8-21(9-7-20)42-18-17-41-16-15-40-2/h4-9,14,19,23,30,32H,3,10-13,15-18H2,1-2H3,(H2,31,34)/b30-19+.

What are the key properties of 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one?

2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 591.67 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-(furan-2-yl)-8-methanimidoyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]amino]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 166765568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).