2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

C26H29F2N7O4 — CID 163215433

About 2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215433) has the molecular formula C26H29F2N7O4 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-amino-8-[2-[4-[2,3-difluoro-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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
• PubChem CID: 163215433
• Molecular Formula: C26H29F2N7O4
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-amino-8-[2-[4-[2,3-difluoro-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)c1F
• InChI: InChI=1S/C26H29F2N7O4/c1-16-3-5-19(39-16)23-24-25(32-26(29)31-23)35(20(36)15-30-24)12-9-33-7-10-34(11-8-33)17-4-6-18(22(28)21(17)27)38-14-13-37-2/h3-6,15H,7-14H2,1-2H3,(H2,29,31,32)
• InChIKey: PCTRWGZWJUJBDK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 124.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.46
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-[2,3-difluoro-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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215433) is 2-amino-8-[2-[4-[2,3-difluoro-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-[2,3-difluoro-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-[2,3-difluoro-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)c1F.

What is the InChIKey of 2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

The InChIKey is PCTRWGZWJUJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O4/c1-16-3-5-19(39-16)23-24-25(32-26(29)31-23)35(20(36)15-30-24)12-9-33-7-10-34(11-8-33)17-4-6-18(22(28)21(17)27)38-14-13-37-2/h3-6,15H,7-14H2,1-2H3,(H2,29,31,32).

What are the key properties of 2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?

2-amino-8-[2-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 541.56 g/mol, XLogP of 2.46, 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-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).