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

C29H29N7O3 — CID 163215449

IUPAC2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(Oc4ccccc4)cc3)CC2)o1
InChIInChI=1S/C29H29N7O3/c1-20-7-12-24(38-20)26-27-28(33-29(30)32-26)36(25(37)19-31-27)18-15-34-13-16-35(17-14-34)21-8-10-23(11-9-21)39-22-5-3-2-4-6-22/h2-12,19H,13-18H2,1H3,(H2,30,32,33)
InChIKeyWALHSXGJSVIXLF-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.95
Rot. Bonds7

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

2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one (PubChem CID 163215449) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one.

Molecular Properties

Compound Name2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one
PubChem CID163215449
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(Oc4ccccc4)cc3)CC2)o1
InChIInChI=1S/C29H29N7O3/c1-20-7-12-24(38-20)26-27-28(33-29(30)32-26)36(25(37)19-31-27)18-15-34-13-16-35(17-14-34)21-8-10-23(11-9-21)39-22-5-3-2-4-6-22/h2-12,19H,13-18H2,1H3,(H2,30,32,33)
InChIKeyWALHSXGJSVIXLF-UHFFFAOYSA-N
XLogP3.95
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one (CID 163215449) is 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one is Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(Oc4ccccc4)cc3)CC2)o1.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one?
The InChIKey is WALHSXGJSVIXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-20-7-12-24(38-20)26-27-28(33-29(30)32-26)36(25(37)19-31-27)18-15-34-13-16-35(17-14-34)21-8-10-23(11-9-21)39-22-5-3-2-4-6-22/h2-12,19H,13-18H2,1H3,(H2,30,32,33).
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one?
2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one has a molecular weight of 523.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-(4-phenoxyphenyl)piperazin-1-yl]ethyl]pteridin-7-one is sourced from PubChem (CID 163215449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).