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

C22H30N6O2 — CID 157107779

IUPAC4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])(c1cccc(CN2CCCC2)c1)N1CC(=O)Nc2c(N)nc(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nc21
InChIInChI=1S/C22H30N6O2/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)/i1D3,2D2,3D2,11D2,14D2
InChIKeyVFOKSTCIRGDTBR-AIJNDKGSSA-N
MW421.59 g/mol
LogP2.79
Rot. Bonds9

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

4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one (PubChem CID 157107779) has the molecular formula C22H30N6O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one
PubChem CID157107779
Molecular FormulaC22H30N6O2
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])(c1cccc(CN2CCCC2)c1)N1CC(=O)Nc2c(N)nc(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nc21
InChIInChI=1S/C22H30N6O2/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)/i1D3,2D2,3D2,11D2,14D2
InChIKeyVFOKSTCIRGDTBR-AIJNDKGSSA-N
XLogP2.79
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

4-amino-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031782
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420802
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
4-amino-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydro-3H-pteridine-2,6-dione
CID 152981055
4-amino-2-butoxy-8-[[3-(1-deuterio-1-pyrrolidin-1-ylethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[2,3,4,6-tetradeuterio-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 161102267
4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359787
4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240739

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one (CID 157107779) is 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one is [2H]C([2H])(c1cccc(CN2CCCC2)c1)N1CC(=O)Nc2c(N)nc(OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nc21.
What is the InChIKey of 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one?
The InChIKey is VFOKSTCIRGDTBR-AIJNDKGSSA-N. The full InChI is InChI=1S/C22H30N6O2/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)/i1D3,2D2,3D2,11D2,14D2.
What are the key properties of 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one?
4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one has a molecular weight of 421.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[dideuterio-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 157107779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).