3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide

C23H20Cl2N6O3 — CID 44573664

IUPAC3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIInChI=1S/C23H20Cl2N6O3/c1-34-15-5-3-14(4-6-15)20-22(33)31(9-8-19(26)32)21-18(29-20)12-28-23(30-21)27-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H2,26,32)(H,27,28,30)
InChIKeyXRXZSGOXODFAMO-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.66
Rot. Bonds8

About 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide

3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide (PubChem CID 44573664) has the molecular formula C23H20Cl2N6O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide.

Molecular Properties

Compound Name3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide
PubChem CID44573664
Molecular FormulaC23H20Cl2N6O3
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC Name3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIInChI=1S/C23H20Cl2N6O3/c1-34-15-5-3-14(4-6-15)20-22(33)31(9-8-19(26)32)21-18(29-20)12-28-23(30-21)27-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H2,26,32)(H,27,28,30)
InChIKeyXRXZSGOXODFAMO-UHFFFAOYSA-N
XLogP3.66
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide 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 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide?
The IUPAC name of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide (CID 44573664) is 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide.
What is the SMILES notation for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide?
The canonical SMILES for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1.
What is the InChIKey of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide?
The InChIKey is XRXZSGOXODFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3/c1-34-15-5-3-14(4-6-15)20-22(33)31(9-8-19(26)32)21-18(29-20)12-28-23(30-21)27-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H2,26,32)(H,27,28,30).
What are the key properties of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide?
3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide has a molecular weight of 499.36 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanamide is sourced from PubChem (CID 44573664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).