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

C46H68N12O4 — CID 158014910

IUPAC4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane
SMILESC.C.[2H]C([2H])(CC)COc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.[2H]C([2H])(CCC)Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/2C22H30N6O2.2CH4/c2*1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27;;/h2*6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26);2*1H4/i12D2;3D2;;
InChIKeyFFIJSPGITFTBCI-ODONLTHBSA-N
MW857.15 g/mol
LogP6.86
Rot. Bonds16

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

4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane (PubChem CID 158014910) has the molecular formula C46H68N12O4 and a molecular weight of 857.15 g/mol. Its IUPAC name is 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

Compound Name4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane
PubChem CID158014910
Molecular FormulaC46H68N12O4
Molecular Weight857.15 g/mol
Exact Mass856.57
IUPAC Name4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane
SMILESC.C.[2H]C([2H])(CC)COc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.[2H]C([2H])(CCC)Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/2C22H30N6O2.2CH4/c2*1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27;;/h2*6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26);2*1H4/i12D2;3D2;;
InChIKeyFFIJSPGITFTBCI-ODONLTHBSA-N
XLogP6.86
TPSA193.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.15
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane 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
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-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-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241062
4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241167
4-Amino-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241267

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane?
The IUPAC name of 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane (CID 158014910) is 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane.
What is the SMILES notation for 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane?
The canonical SMILES for 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane is C.C.[2H]C([2H])(CC)COc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.[2H]C([2H])(CCC)Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane?
The InChIKey is FFIJSPGITFTBCI-ODONLTHBSA-N. The full InChI is InChI=1S/2C22H30N6O2.2CH4/c2*1-2-3-12-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-16(7-9-17)13-27-10-4-5-11-27;;/h2*6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26);2*1H4/i12D2;3D2;;.
What are the key properties of 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane?
4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane has a molecular weight of 857.15 g/mol, XLogP of 6.86, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,1-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-(2,2-dideuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 158014910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).