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

C24H25F2N7O3 — CID 163215432

IUPAC2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(OC(F)F)cc3)CC2)o1
InChIInChI=1S/C24H25F2N7O3/c1-15-2-7-18(35-15)20-21-22(30-24(27)29-20)33(19(34)14-28-21)13-10-31-8-11-32(12-9-31)16-3-5-17(6-4-16)36-23(25)26/h2-7,14,23H,8-13H2,1H3,(H2,27,29,30)
InChIKeyWFWDHIJIPMMNOR-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.76
Rot. Bonds7

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

2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215432) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
PubChem CID163215432
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(OC(F)F)cc3)CC2)o1
InChIInChI=1S/C24H25F2N7O3/c1-15-2-7-18(35-15)20-21-22(30-24(27)29-20)33(19(34)14-28-21)13-10-31-8-11-32(12-9-31)16-3-5-17(6-4-16)36-23(25)26/h2-7,14,23H,8-13H2,1H3,(H2,27,29,30)
InChIKeyWFWDHIJIPMMNOR-UHFFFAOYSA-N
XLogP2.76
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215432) is 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(OC(F)F)cc3)CC2)o1.
What is the InChIKey of 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The InChIKey is WFWDHIJIPMMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-15-2-7-18(35-15)20-21-22(30-24(27)29-20)33(19(34)14-28-21)13-10-31-8-11-32(12-9-31)16-3-5-17(6-4-16)36-23(25)26/h2-7,14,23H,8-13H2,1H3,(H2,27,29,30).
What are the key properties of 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 497.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).