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

C23H32N6O3 — CID 145420765

IUPAC4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@@H](OC)C3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-3-4-10-32-23-26-21(24)20-22(27-23)29(15-19(30)25-20)13-17-7-5-6-16(11-17)12-28-9-8-18(14-28)31-2/h5-7,11,18H,3-4,8-10,12-15H2,1-2H3,(H,25,30)(H2,24,26,27)/t18-/m1/s1
InChIKeyDJPWBJVDHYKEND-GOSISDBHSA-N
MW440.55 g/mol
LogP2.42
Rot. Bonds9

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

4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145420765) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145420765
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@@H](OC)C3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-3-4-10-32-23-26-21(24)20-22(27-23)29(15-19(30)25-20)13-17-7-5-6-16(11-17)12-28-9-8-18(14-28)31-2/h5-7,11,18H,3-4,8-10,12-15H2,1-2H3,(H,25,30)(H2,24,26,27)/t18-/m1/s1
InChIKeyDJPWBJVDHYKEND-GOSISDBHSA-N
XLogP2.42
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-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

Related Compounds

Vesatolimod
CID 46241268
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-8,9-dihydro-7H-purine-2-carboxamide
CID 11949605
4-Amino-2-butoxy-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240432
4-Amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240433
4-Amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240435
4-Amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240528
4-Amino-2-butoxy-7-methyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240529
4-Amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240735
4-amino-N-methyl-6-oxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridine-2-carboxamide
CID 46240837

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145420765) is 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC[C@@H](OC)C3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is DJPWBJVDHYKEND-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-3-4-10-32-23-26-21(24)20-22(27-23)29(15-19(30)25-20)13-17-7-5-6-16(11-17)12-28-9-8-18(14-28)31-2/h5-7,11,18H,3-4,8-10,12-15H2,1-2H3,(H,25,30)(H2,24,26,27)/t18-/m1/s1.
What are the key properties of 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 440.55 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).