4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C22H29FN6O2 — CID 145420768

IUPAC4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@H](F)C3)c1)CC(=O)N2
InChIInChI=1S/C22H29FN6O2/c1-2-3-9-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-16-6-4-5-15(10-16)11-28-8-7-17(23)13-28/h4-6,10,17H,2-3,7-9,11-14H2,1H3,(H,25,30)(H2,24,26,27)/t17-/m0/s1
InChIKeyFTKQUNGOCIAIGI-KRWDZBQOSA-N
MW428.51 g/mol
LogP2.74
Rot. Bonds8

About 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145420768) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145420768
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@H](F)C3)c1)CC(=O)N2
InChIInChI=1S/C22H29FN6O2/c1-2-3-9-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-16-6-4-5-15(10-16)11-28-8-7-17(23)13-28/h4-6,10,17H,2-3,7-9,11-14H2,1H3,(H,25,30)(H2,24,26,27)/t17-/m0/s1
InChIKeyFTKQUNGOCIAIGI-KRWDZBQOSA-N
XLogP2.74
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145420768) is 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@H](F)C3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is FTKQUNGOCIAIGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-2-3-9-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-16-6-4-5-15(10-16)11-28-8-7-17(23)13-28/h4-6,10,17H,2-3,7-9,11-14H2,1H3,(H,25,30)(H2,24,26,27)/t17-/m0/s1.
What are the key properties of 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 428.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145420768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).