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

C22H30N6O2 — CID 159031782

IUPAC4-amino-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(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/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26)/i1D3,2D2,3D2,12D2
InChIKeyKCMWOPSDBUCRQO-BMFSZAPXSA-N
MW419.58 g/mol
LogP2.79
Rot. Bonds9

About 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

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 (PubChem CID 159031782) has the molecular formula C22H30N6O2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID159031782
Molecular FormulaC22H30N6O2
Molecular Weight419.58 g/mol
Exact Mass419.30
IUPAC Name4-amino-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(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/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26)/i1D3,2D2,3D2,12D2
InChIKeyKCMWOPSDBUCRQO-BMFSZAPXSA-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 ≤ 500419.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
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-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
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-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropteridin-6-one
CID 59359775
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CC(=O)N2.
What is the InChIKey of 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?
The InChIKey is KCMWOPSDBUCRQO-BMFSZAPXSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-3-12-30-22-25-20(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/h6-9H,2-5,10-15H2,1H3,(H,24,29)(H2,23,25,26)/i1D3,2D2,3D2,12D2.
What are the key properties of 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?
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 has a molecular weight of 419.58 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-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutoxy)-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 159031782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).