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

C23H30N6O2 — CID 46241359

IUPAC4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESNc1nc(OCCC2CC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H30N6O2/c24-21-20-22(27-23(26-21)31-11-8-16-6-7-16)29(15-19(30)25-20)14-18-5-3-4-17(12-18)13-28-9-1-2-10-28/h3-5,12,16H,1-2,6-11,13-15H2,(H,25,30)(H2,24,26,27)
InChIKeyKKKIURSLALTOFX-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.79
Rot. Bonds8

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

4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241359) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241359
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESNc1nc(OCCC2CC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H30N6O2/c24-21-20-22(27-23(26-21)31-11-8-16-6-7-16)29(15-19(30)25-20)14-18-5-3-4-17(12-18)13-28-9-1-2-10-28/h3-5,12,16H,1-2,6-11,13-15H2,(H,25,30)(H2,24,26,27)
InChIKeyKKKIURSLALTOFX-UHFFFAOYSA-N
XLogP2.79
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241359) is 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is Nc1nc(OCCC2CC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is KKKIURSLALTOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c24-21-20-22(27-23(26-21)31-11-8-16-6-7-16)29(15-19(30)25-20)14-18-5-3-4-17(12-18)13-28-9-1-2-10-28/h3-5,12,16H,1-2,6-11,13-15H2,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 422.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-cyclopropylethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).