10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C85H80Cl3F3N20O8 — CID 158104465

IUPAC10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(Cl)cc3)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cc(F)ccc3F)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(Cl)cc3Cl)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(F)cc3)c2cc1C
InChIInChI=1S/C22H22ClN5O2.C21H19Cl2N5O2.C21H19F2N5O2.C21H20FN5O2/c1-12-10-17-18(11-13(12)2)28(20-19(25-17)21(29)27-22(30)26-20)9-8-24-14(3)15-4-6-16(23)7-5-15;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-3-4-14(22)9-15(13)23;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-9-14(22)3-4-15(13)23;1-12-9-16-17(10-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)8-7-23-11-14-3-5-15(22)6-4-14/h4-7,10-11,14,24H,8-9H2,1-3H3,(H,27,29,30);2*3-4,7-9,24H,5-6,10H2,1-2H3,(H,27,29,30);3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29)
InChIKeyFPQZRZAUHQRQCY-UHFFFAOYSA-N
MW1673.06 g/mol
LogP10.90
Rot. Bonds20

About 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 158104465) has the molecular formula C85H80Cl3F3N20O8 and a molecular weight of 1673.06 g/mol. Its IUPAC name is 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID158104465
Molecular FormulaC85H80Cl3F3N20O8
Molecular Weight1673.06 g/mol
Exact Mass1670.55
IUPAC Name10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(Cl)cc3)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cc(F)ccc3F)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(Cl)cc3Cl)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(F)cc3)c2cc1C
InChIInChI=1S/C22H22ClN5O2.C21H19Cl2N5O2.C21H19F2N5O2.C21H20FN5O2/c1-12-10-17-18(11-13(12)2)28(20-19(25-17)21(29)27-22(30)26-20)9-8-24-14(3)15-4-6-16(23)7-5-15;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-3-4-14(22)9-15(13)23;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-9-14(22)3-4-15(13)23;1-12-9-16-17(10-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)8-7-23-11-14-3-5-15(22)6-4-14/h4-7,10-11,14,24H,8-9H2,1-3H3,(H,27,29,30);2*3-4,7-9,24H,5-6,10H2,1-2H3,(H,27,29,30);3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29)
InChIKeyFPQZRZAUHQRQCY-UHFFFAOYSA-N
XLogP10.90
TPSA370.68 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001673.06
LogP ≤ 510.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 158104465) is 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(Cl)cc3)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cc(F)ccc3F)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(Cl)cc3Cl)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(F)cc3)c2cc1C.
What is the InChIKey of 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is FPQZRZAUHQRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2.C21H19Cl2N5O2.C21H19F2N5O2.C21H20FN5O2/c1-12-10-17-18(11-13(12)2)28(20-19(25-17)21(29)27-22(30)26-20)9-8-24-14(3)15-4-6-16(23)7-5-15;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-3-4-14(22)9-15(13)23;1-11-7-16-17(8-12(11)2)28(19-18(25-16)20(29)27-21(30)26-19)6-5-24-10-13-9-14(22)3-4-15(13)23;1-12-9-16-17(10-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)8-7-23-11-14-3-5-15(22)6-4-14/h4-7,10-11,14,24H,8-9H2,1-3H3,(H,27,29,30);2*3-4,7-9,24H,5-6,10H2,1-2H3,(H,27,29,30);3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29).
What are the key properties of 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 1673.06 g/mol, XLogP of 10.90, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[1-(4-chlorophenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,4-dichlorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(2,5-difluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;10-[2-[(4-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 158104465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).