2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

C26H30FN7O4 — CID 163215450

About 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215450) has the molecular formula C26H30FN7O4 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

• Compound Name: 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
• PubChem CID: 163215450
• Molecular Formula: C26H30FN7O4
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
• SMILES: COCCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c(F)c1
• InChI: InChI=1S/C26H30FN7O4/c1-17-3-6-21(38-17)23-24-25(31-26(28)30-23)34(22(35)16-29-24)12-9-32-7-10-33(11-8-32)20-5-4-18(15-19(20)27)37-14-13-36-2/h3-6,15-16H,7-14H2,1-2H3,(H2,28,30,31)
• InChIKey: OCQPYNZYCWMACM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 124.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

The IUPAC name of 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215450) is 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

What is the SMILES notation for 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

The canonical SMILES for 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is COCCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c(F)c1.

What is the InChIKey of 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

The InChIKey is OCQPYNZYCWMACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O4/c1-17-3-6-21(38-17)23-24-25(31-26(28)30-23)34(22(35)16-29-24)12-9-32-7-10-33(11-8-32)20-5-4-18(15-19(20)27)37-14-13-36-2/h3-6,15-16H,7-14H2,1-2H3,(H2,28,30,31).

What are the key properties of 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 523.57 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).