tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride

C86H75Cl4F15N30O16 — CID 159763201

IUPACtetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride
SMILESC.C.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C17H13F3N6O3.C16H11F3N6O4.2CH4.4ClH/c4*1-8(27)9-2-4-11(5-3-9)26(15(29)17(18,19)20)7-10-6-22-13-12(23-10)14(28)25-16(21)24-13;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;;;;;;/h4*2-6H,7H2,1H3,(H3,21,22,24,25,28);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);2*1H4;4*1H
InChIKeyVFMLIHYYODEPFC-UHFFFAOYSA-N
MW2211.52 g/mol
LogP-6.08
Rot. Bonds20

About tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride

tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride (PubChem CID 159763201) has the molecular formula C86H75Cl4F15N30O16 and a molecular weight of 2211.52 g/mol. Its IUPAC name is tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride.

Molecular Properties

Compound Nametetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride
PubChem CID159763201
Molecular FormulaC86H75Cl4F15N30O16
Molecular Weight2211.52 g/mol
Exact Mass2208.45
IUPAC Nametetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride
SMILESC.C.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C17H13F3N6O3.C16H11F3N6O4.2CH4.4ClH/c4*1-8(27)9-2-4-11(5-3-9)26(15(29)17(18,19)20)7-10-6-22-13-12(23-10)14(28)25-16(21)24-13;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;;;;;;/h4*2-6H,7H2,1H3,(H3,21,22,24,25,28);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);2*1H4;4*1H
InChIKeyVFMLIHYYODEPFC-UHFFFAOYSA-N
XLogP-6.08
TPSA701.36 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002211.52
LogP ≤ 5-6.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Analyze tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride with MolForge

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Related Compounds

N10-(Trifluoroacetyl)pteroic acid
CID 135405262
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidoyl]oxy-5-[4-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarboximidate;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidate
CID 135960587
N2-isobutyryl-N10-trifluoroacetylpteroic acid
CID 136190105
N2-Acetyl-N10-trifluoroacetyl pteroic acid
CID 136661813
4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 137129766
4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 140021824
4-(2-carboxyethyl)-4-(octanoylamino)heptanedioic acid;methyl (2S)-8-[2-[14-amino-7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-4,9-dioxotetradecoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-14-(methylamino)-4,9-dioxotetradecoxy]ethoxy]-5-oxooctanoate
CID 157131005
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;methane
CID 157518832
N-(2-aminophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide;tert-butyl 4-fluorobenzoate;tert-butyl 4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoate;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzoic acid
CID 157698166
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157964442
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoate;[1-(4-methylphenyl)-3-oxobutan-2-yl]azanium;dichloride
CID 157982653
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 158588494

Frequently Asked Questions

What is the IUPAC name of tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride?
The IUPAC name of tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride (CID 159763201) is tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride.
What is the SMILES notation for tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride?
The canonical SMILES for tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride is C.C.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(=O)c1ccc(N(Cc2cnc3nc([NH3+])[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride?
The InChIKey is VFMLIHYYODEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H13F3N6O3.C16H11F3N6O4.2CH4.4ClH/c4*1-8(27)9-2-4-11(5-3-9)26(15(29)17(18,19)20)7-10-6-22-13-12(23-10)14(28)25-16(21)24-13;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;;;;;;/h4*2-6H,7H2,1H3,(H3,21,22,24,25,28);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);2*1H4;4*1H.
What are the key properties of tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride?
tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride has a molecular weight of 2211.52 g/mol, XLogP of -6.08, 20 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([6-[(4-acetyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]-4-oxo-3H-pteridin-2-yl]azanium);4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;tetrachloride is sourced from PubChem (CID 159763201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).