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

C29H23Cl2FN6O3 — CID 25094200

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C29H23Cl2FN6O3/c1-41-21-9-5-18(6-10-21)25-28(40)38(13-12-33-27(39)19-3-7-20(32)8-4-19)26-24(36-25)16-35-29(37-26)34-15-17-2-11-22(30)23(31)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,33,39)(H,34,35,37)
InChIKeyYHHOIQSCPHYVCQ-UHFFFAOYSA-N
MW593.45 g/mol
LogP5.35
Rot. Bonds9

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

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide (PubChem CID 25094200) has the molecular formula C29H23Cl2FN6O3 and a molecular weight of 593.45 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide
PubChem CID25094200
Molecular FormulaC29H23Cl2FN6O3
Molecular Weight593.45 g/mol
Exact Mass592.12
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C29H23Cl2FN6O3/c1-41-21-9-5-18(6-10-21)25-28(40)38(13-12-33-27(39)19-3-7-20(32)8-4-19)26-24(36-25)16-35-29(37-26)34-15-17-2-11-22(30)23(31)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,33,39)(H,34,35,37)
InChIKeyYHHOIQSCPHYVCQ-UHFFFAOYSA-N
XLogP5.35
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 55.35
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]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide (CID 25094200) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide?
The InChIKey is YHHOIQSCPHYVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN6O3/c1-41-21-9-5-18(6-10-21)25-28(40)38(13-12-33-27(39)19-3-7-20(32)8-4-19)26-24(36-25)16-35-29(37-26)34-15-17-2-11-22(30)23(31)14-17/h2-11,14,16H,12-13,15H2,1H3,(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]-4-fluorobenzamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-4-fluorobenzamide has a molecular weight of 593.45 g/mol, XLogP of 5.35, 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]-4-fluorobenzamide is sourced from PubChem (CID 25094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).