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

C104H114F10N21O11S2+ — CID 159107559

IUPAC2-[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
SMILESCC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.[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/C35H40N12S2.C24H17F10NO4.C23H31N5O2.C22H25N3O5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;25-20(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;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);1-10,12,17,20-21,36H,11H2;10-12,14-15,17,20H,5-9,13H2,1-4H3;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27)/p+1/b39-31-;;24-22-;
InChIKeyFGSPGXBUUMWGDK-SBRDWXRYSA-O
MW2088.31 g/mol
LogP20.19
Rot. Bonds38

About 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

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 (PubChem CID 159107559) has the molecular formula C104H114F10N21O11S2+ and a molecular weight of 2088.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159107559
Molecular FormulaC104H114F10N21O11S2+
Molecular Weight2088.31 g/mol
Exact Mass2086.83
IUPAC Name2-[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
SMILESCC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.[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/C35H40N12S2.C24H17F10NO4.C23H31N5O2.C22H25N3O5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;25-20(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;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);1-10,12,17,20-21,36H,11H2;10-12,14-15,17,20H,5-9,13H2,1-4H3;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27)/p+1/b39-31-;;24-22-;
InChIKeyFGSPGXBUUMWGDK-SBRDWXRYSA-O
XLogP20.19
TPSA365.94 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.31
LogP ≤ 520.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)CCC2=O)cc1.[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 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?
The InChIKey is FGSPGXBUUMWGDK-SBRDWXRYSA-O. The full InChI is InChI=1S/C35H40N12S2.C24H17F10NO4.C23H31N5O2.C22H25N3O5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;25-20(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;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);1-10,12,17,20-21,36H,11H2;10-12,14-15,17,20H,5-9,13H2,1-4H3;5-9,11,13H,4,10,12,14H2,1-3H3,(H,23,27)/p+1/b39-31-;;24-22-;.
What are the key properties of 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?
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 has a molecular weight of 2088.31 g/mol, XLogP of 20.19, 38 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159107559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).