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

C22H30N6O2 — CID 46241361

IUPAC4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(C)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-15(2)14-30-22-25-20(23)19-21(26-22)28(13-18(29)24-19)12-17-7-5-6-16(10-17)11-27-8-3-4-9-27/h5-7,10,15H,3-4,8-9,11-14H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyMLEXUAUTFVLYOV-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.65
Rot. Bonds7

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

4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241361) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241361
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(C)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O2/c1-15(2)14-30-22-25-20(23)19-21(26-22)28(13-18(29)24-19)12-17-7-5-6-16(10-17)11-27-8-3-4-9-27/h5-7,10,15H,3-4,8-9,11-14H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyMLEXUAUTFVLYOV-UHFFFAOYSA-N
XLogP2.65
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241361) is 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CC(C)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is MLEXUAUTFVLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)14-30-22-25-20(23)19-21(26-22)28(13-18(29)24-19)12-17-7-5-6-16(10-17)11-27-8-3-4-9-27/h5-7,10,15H,3-4,8-9,11-14H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 410.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).