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

C23H32N6O3 — CID 145420802

IUPAC4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCC(CO)Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-2-6-18(15-30)32-23-26-21(24)20-22(27-23)29(14-19(31)25-20)13-17-8-5-7-16(11-17)12-28-9-3-4-10-28/h5,7-8,11,18,30H,2-4,6,9-10,12-15H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyOAXFMOHNAZVQJE-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.15
Rot. Bonds9

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

4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145420802) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145420802
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCC(CO)Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C23H32N6O3/c1-2-6-18(15-30)32-23-26-21(24)20-22(27-23)29(14-19(31)25-20)13-17-8-5-7-16(11-17)12-28-9-3-4-10-28/h5,7-8,11,18,30H,2-4,6,9-10,12-15H2,1H3,(H,25,31)(H2,24,26,27)
InChIKeyOAXFMOHNAZVQJE-UHFFFAOYSA-N
XLogP2.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
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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Related Compounds

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-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359787
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydro-3H-pteridine-2,6-dione
CID 152981055
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-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-(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-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
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
5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one
CID 146550265
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145420802) is 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCC(CO)Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is OAXFMOHNAZVQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-2-6-18(15-30)32-23-26-21(24)20-22(27-23)29(14-19(31)25-20)13-17-8-5-7-16(11-17)12-28-9-3-4-10-28/h5,7-8,11,18,30H,2-4,6,9-10,12-15H2,1H3,(H,25,31)(H2,24,26,27).
What are the key properties of 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(1-hydroxypentan-2-yloxy)-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, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145420802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).