8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

C86H87F10N17O14 — CID 161316369

IUPAC8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.[O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C24H17F10NO4.C22H25N3O5.C15H10N4O.C13H17N5O2.C12H18N4O2/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34;1-4-30-22(27)23-17-8-5-15(6-9-17)14-25-21(26)12-10-18(24-25)16-7-11-19(28-2)20(13-16)29-3;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h1-10,12,17,20-21,36H,11H2;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27);1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14)
InChIKeyVJNYZOVOEZQEAB-UHFFFAOYSA-N
MW1772.73 g/mol
LogP13.66
Rot. Bonds26

About 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (PubChem CID 161316369) has the molecular formula C86H87F10N17O14 and a molecular weight of 1772.73 g/mol. Its IUPAC name is 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.

Molecular Properties

Compound Name8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
PubChem CID161316369
Molecular FormulaC86H87F10N17O14
Molecular Weight1772.73 g/mol
Exact Mass1771.65
IUPAC Name8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.[O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C24H17F10NO4.C22H25N3O5.C15H10N4O.C13H17N5O2.C12H18N4O2/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34;1-4-30-22(27)23-17-8-5-15(6-9-17)14-25-21(26)12-10-18(24-25)16-7-11-19(28-2)20(13-16)29-3;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h1-10,12,17,20-21,36H,11H2;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27);1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14)
InChIKeyVJNYZOVOEZQEAB-UHFFFAOYSA-N
XLogP13.66
TPSA390.04 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.73
LogP ≤ 513.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one with MolForge

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Related Compounds

2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-1,5-dihydropurin-3-ium-6-imine;4-[[[8-cyclopropyl-2-[(8-cyclopropyl-3-propylpurin-2-yl)sulfanylmethylsulfanyl]-3-propyl-7H-purin-6-ylidene]amino]methyl]-N-(pyridin-4-ylmethyl)pyridin-3-amine;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
CID 159107559
8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;3-(3-nitrophenyl)-1-phenyl-7H-purine-2,6-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 159380084
8-amino-1,3-bis(cyclopropylmethyl)-2,7-dihydropurin-6-one;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;3-(3-nitrophenyl)-1-phenyl-7H-purine-2,6-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 162208909

Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (CID 161316369) is 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.
What is the SMILES notation for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The canonical SMILES for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is CCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.[O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The InChIKey is VJNYZOVOEZQEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F10NO4.C22H25N3O5.C15H10N4O.C13H17N5O2.C12H18N4O2/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34;1-4-30-22(27)23-17-8-5-15(6-9-17)14-25-21(26)12-10-18(24-25)16-7-11-19(28-2)20(13-16)29-3;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h1-10,12,17,20-21,36H,11H2;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27);1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one has a molecular weight of 1772.73 g/mol, XLogP of 13.66, 26 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;ethyl N-[4-[[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is sourced from PubChem (CID 161316369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).