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

C29H24Cl2N6O3 — CID 25094160

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H24Cl2N6O3/c1-40-21-10-8-19(9-11-21)25-28(39)37(14-13-32-27(38)20-5-3-2-4-6-20)26-24(35-25)17-34-29(36-26)33-16-18-7-12-22(30)23(31)15-18/h2-12,15,17H,13-14,16H2,1H3,(H,32,38)(H,33,34,36)
InChIKeyFNMVURAZAGPKOI-UHFFFAOYSA-N
MW575.46 g/mol
LogP5.21
Rot. Bonds9

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

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide (PubChem CID 25094160) has the molecular formula C29H24Cl2N6O3 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide
PubChem CID25094160
Molecular FormulaC29H24Cl2N6O3
Molecular Weight575.46 g/mol
Exact Mass574.13
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H24Cl2N6O3/c1-40-21-10-8-19(9-11-21)25-28(39)37(14-13-32-27(38)20-5-3-2-4-6-20)26-24(35-25)17-34-29(36-26)33-16-18-7-12-22(30)23(31)15-18/h2-12,15,17H,13-14,16H2,1H3,(H,32,38)(H,33,34,36)
InChIKeyFNMVURAZAGPKOI-UHFFFAOYSA-N
XLogP5.21
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide (CID 25094160) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccccc3)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide?
The InChIKey is FNMVURAZAGPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O3/c1-40-21-10-8-19(9-11-21)25-28(39)37(14-13-32-27(38)20-5-3-2-4-6-20)26-24(35-25)17-34-29(36-26)33-16-18-7-12-22(30)23(31)15-18/h2-12,15,17H,13-14,16H2,1H3,(H,32,38)(H,33,34,36).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]benzamide has a molecular weight of 575.46 g/mol, XLogP of 5.21, 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]benzamide is sourced from PubChem (CID 25094160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).