2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one

C21H21N5O2 — CID 163215487

IUPAC2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCCCc2ccccc2)o1
InChIInChI=1S/C21H21N5O2/c1-14-10-11-16(28-14)18-19-20(25-21(22)24-18)26(17(27)13-23-19)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H2,22,24,25)
InChIKeyMIBKLSWBYDFURE-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds6

About 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one

2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one (PubChem CID 163215487) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
PubChem CID163215487
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCCCc2ccccc2)o1
InChIInChI=1S/C21H21N5O2/c1-14-10-11-16(28-14)18-19-20(25-21(22)24-18)26(17(27)13-23-19)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H2,22,24,25)
InChIKeyMIBKLSWBYDFURE-UHFFFAOYSA-N
XLogP3.36
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one (CID 163215487) is 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one is Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCCCc2ccccc2)o1.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one?
The InChIKey is MIBKLSWBYDFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-10-11-16(28-14)18-19-20(25-21(22)24-18)26(17(27)13-23-19)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H2,22,24,25).
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one?
2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one has a molecular weight of 375.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one is sourced from PubChem (CID 163215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).