7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C27H35N9O3 — CID 146467580

About 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 146467580) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 146467580
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: Nc1nc(NCCN2CCN(c3ccc(OCCN4CCOCC4)cc3)CC2)nc2cc(-c3ccco3)nn12
• InChI: InChI=1S/C27H35N9O3/c28-26-31-27(30-25-20-23(32-36(25)26)24-2-1-16-39-24)29-7-8-33-9-11-35(12-10-33)21-3-5-22(6-4-21)38-19-15-34-13-17-37-18-14-34/h1-6,16,20H,7-15,17-19H2,(H3,28,29,30,31)
• InChIKey: YICULNMKUCMGMM-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The IUPAC name of 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 146467580) is 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is Nc1nc(NCCN2CCN(c3ccc(OCCN4CCOCC4)cc3)CC2)nc2cc(-c3ccco3)nn12.

What is the InChIKey of 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is YICULNMKUCMGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c28-26-31-27(30-25-20-23(32-36(25)26)24-2-1-16-39-24)29-7-8-33-9-11-35(12-10-33)21-3-5-22(6-4-21)38-19-15-34-13-17-37-18-14-34/h1-6,16,20H,7-15,17-19H2,(H3,28,29,30,31).

What are the key properties of 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 533.64 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 146467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).