4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

C22H30N6OS — CID 46241671

IUPAC4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCSc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6OS/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyDAHMTGDNGNJMMI-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.51
Rot. Bonds8

About 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241671) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241671
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCSc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6OS/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyDAHMTGDNGNJMMI-UHFFFAOYSA-N
XLogP3.51
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.51
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-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)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-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241671) is 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCSc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is DAHMTGDNGNJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 426.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).