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

C24H21Cl2FN6O3 — CID 25094164

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1F
InChIInChI=1S/C24H21Cl2FN6O3/c1-13(34)28-7-8-33-22-19(31-21(23(33)35)15-4-6-20(36-2)18(27)10-15)12-30-24(32-22)29-11-14-3-5-16(25)17(26)9-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyYKLPZCQMFYDGOH-UHFFFAOYSA-N
MW531.38 g/mol
LogP4.06
Rot. Bonds8

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

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide (PubChem CID 25094164) has the molecular formula C24H21Cl2FN6O3 and a molecular weight of 531.38 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
PubChem CID25094164
Molecular FormulaC24H21Cl2FN6O3
Molecular Weight531.38 g/mol
Exact Mass530.10
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1F
InChIInChI=1S/C24H21Cl2FN6O3/c1-13(34)28-7-8-33-22-19(31-21(23(33)35)15-4-6-20(36-2)18(27)10-15)12-30-24(32-22)29-11-14-3-5-16(25)17(26)9-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyYKLPZCQMFYDGOH-UHFFFAOYSA-N
XLogP4.06
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 54.06
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-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide (CID 25094164) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1F.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
The InChIKey is YKLPZCQMFYDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN6O3/c1-13(34)28-7-8-33-22-19(31-21(23(33)35)15-4-6-20(36-2)18(27)10-15)12-30-24(32-22)29-11-14-3-5-16(25)17(26)9-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide has a molecular weight of 531.38 g/mol, XLogP of 4.06, 8 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-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide is sourced from PubChem (CID 25094164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).