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

C30H26Cl2N6O3 — CID 25094201

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C30H26Cl2N6O3/c1-18-4-3-5-21(14-18)28(39)33-12-13-38-27-25(36-26(29(38)40)20-7-9-22(41-2)10-8-20)17-35-30(37-27)34-16-19-6-11-23(31)24(32)15-19/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,39)(H,34,35,37)
InChIKeyWJKAOZARHLZZBS-UHFFFAOYSA-N
MW589.48 g/mol
LogP5.52
Rot. Bonds9

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

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide (PubChem CID 25094201) has the molecular formula C30H26Cl2N6O3 and a molecular weight of 589.48 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide
PubChem CID25094201
Molecular FormulaC30H26Cl2N6O3
Molecular Weight589.48 g/mol
Exact Mass588.14
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C30H26Cl2N6O3/c1-18-4-3-5-21(14-18)28(39)33-12-13-38-27-25(36-26(29(38)40)20-7-9-22(41-2)10-8-20)17-35-30(37-27)34-16-19-6-11-23(31)24(32)15-19/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,39)(H,34,35,37)
InChIKeyWJKAOZARHLZZBS-UHFFFAOYSA-N
XLogP5.52
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide
CID 25094271
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
CID 25094164
N-[2-[6-[(3-chloro-4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830388
6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
CID 89143240
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947
2-anilino-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234766
N-[2-[(4-methoxybenzoyl)amino]ethyl]-3-methylbenzamide
CID 108537853
2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234895
3,6-dichloro-2-methoxy-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573757
N-[2-(4-methoxyphenyl)ethyl]-6-[(3-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155812
N-[2-[2-[(4-chlorophenyl)methylamino]-7-oxopteridin-8-yl]ethyl]acetamide
CID 25093843
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide (CID 25094201) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(C)c3)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide?
The InChIKey is WJKAOZARHLZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O3/c1-18-4-3-5-21(14-18)28(39)33-12-13-38-27-25(36-26(29(38)40)20-7-9-22(41-2)10-8-20)17-35-30(37-27)34-16-19-6-11-23(31)24(32)15-19/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,39)(H,34,35,37).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide has a molecular weight of 589.48 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 25094201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).