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

C23H32N6O3 — CID 46241776

IUPAC4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(C)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-23(2,31)8-11-32-22-26-20(24)19-21(27-22)29(15-18(30)25-19)14-17-7-5-6-16(12-17)13-28-9-3-4-10-28/h5-7,12,31H,3-4,8-11,13-15H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyAFIGEJBEDJPMOL-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.15
Rot. Bonds8

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

4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241776) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241776
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(C)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-23(2,31)8-11-32-22-26-20(24)19-21(27-22)29(15-18(30)25-19)14-17-7-5-6-16(12-17)13-28-9-3-4-10-28/h5-7,12,31H,3-4,8-11,13-15H2,1-2H3,(H,25,30)(H2,24,26,27)
InChIKeyAFIGEJBEDJPMOL-UHFFFAOYSA-N
XLogP2.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241776) is 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CC(C)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is AFIGEJBEDJPMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-23(2,31)8-11-32-22-26-20(24)19-21(27-22)29(15-18(30)25-19)14-17-7-5-6-16(12-17)13-28-9-3-4-10-28/h5-7,12,31H,3-4,8-11,13-15H2,1-2H3,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 440.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).