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

C29H23Cl2FN6O3 — CID 25094271

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C29H23Cl2FN6O3/c1-41-21-8-6-18(7-9-21)25-28(40)38(12-11-33-27(39)19-3-2-4-20(32)14-19)26-24(36-25)16-35-29(37-26)34-15-17-5-10-22(30)23(31)13-17/h2-10,13-14,16H,11-12,15H2,1H3,(H,33,39)(H,34,35,37)
InChIKeyNDAHADLMNHUQQN-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]-3-fluorobenzamide

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide (PubChem CID 25094271) 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]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide
PubChem CID25094271
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]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(F)c3)c2=O)cc1
InChIInChI=1S/C29H23Cl2FN6O3/c1-41-21-8-6-18(7-9-21)25-28(40)38(12-11-33-27(39)19-3-2-4-20(32)14-19)26-24(36-25)16-35-29(37-26)34-15-17-5-10-22(30)23(31)13-17/h2-10,13-14,16H,11-12,15H2,1H3,(H,33,39)(H,34,35,37)
InChIKeyNDAHADLMNHUQQN-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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Related Compounds

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide
CID 25094201
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
2-anilino-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234766
2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
CID 90515800
2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234895
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338
N-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-3-methoxybenzamide
CID 53019777
N-[2-[2-[(4-chlorophenyl)methylamino]-7-oxopteridin-8-yl]ethyl]acetamide
CID 25093843
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
N-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-3-fluorobenzamide
CID 110716408

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-fluorobenzamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide (CID 25094271) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3cccc(F)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-fluorobenzamide?
The InChIKey is NDAHADLMNHUQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN6O3/c1-41-21-8-6-18(7-9-21)25-28(40)38(12-11-33-27(39)19-3-2-4-20(32)14-19)26-24(36-25)16-35-29(37-26)34-15-17-5-10-22(30)23(31)13-17/h2-10,13-14,16H,11-12,15H2,1H3,(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]-3-fluorobenzamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-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]-3-fluorobenzamide is sourced from PubChem (CID 25094271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).