(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one

C34H37F6N12O+ — CID 170358708

IUPAC(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one
SMILESCNCc1cnn(Cc2ccc(C(F)(F)F)[n+](CCN3c4nc(N(C)Cc5cnn(Cc6ccc(C(F)(F)F)nc6)c5)nc(C)c4NC(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C34H36F6N12O/c1-21-29-30(47-32(45-21)48(4)15-26-14-44-50(20-26)17-23-5-7-27(42-12-23)33(35,36)37)52(22(2)31(53)46-29)10-9-49-16-24(6-8-28(49)34(38,39)40)18-51-19-25(11-41-3)13-43-51/h5-8,12-14,16,19-20,22,41H,9-11,15,17-18H2,1-4H3/p+1/t22-/m0/s1
InChIKeyXBGSHBIKZSUQKO-QFIPXVFZSA-O
MW743.74 g/mol
LogP4.20
Rot. Bonds12

About (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one

(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 170358708) has the molecular formula C34H37F6N12O+ and a molecular weight of 743.74 g/mol. Its IUPAC name is (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one
PubChem CID170358708
Molecular FormulaC34H37F6N12O+
Molecular Weight743.74 g/mol
Exact Mass743.31
IUPAC Name(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one
SMILESCNCc1cnn(Cc2ccc(C(F)(F)F)[n+](CCN3c4nc(N(C)Cc5cnn(Cc6ccc(C(F)(F)F)nc6)c5)nc(C)c4NC(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C34H36F6N12O/c1-21-29-30(47-32(45-21)48(4)15-26-14-44-50(20-26)17-23-5-7-27(42-12-23)33(35,36)37)52(22(2)31(53)46-29)10-9-49-16-24(6-8-28(49)34(38,39)40)18-51-19-25(11-41-3)13-43-51/h5-8,12-14,16,19-20,22,41H,9-11,15,17-18H2,1-4H3/p+1/t22-/m0/s1
InChIKeyXBGSHBIKZSUQKO-QFIPXVFZSA-O
XLogP4.20
TPSA125.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.74
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one (CID 170358708) is (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one is CNCc1cnn(Cc2ccc(C(F)(F)F)[n+](CCN3c4nc(N(C)Cc5cnn(Cc6ccc(C(F)(F)F)nc6)c5)nc(C)c4NC(=O)[C@@H]3C)c2)c1.
What is the InChIKey of (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is XBGSHBIKZSUQKO-QFIPXVFZSA-O. The full InChI is InChI=1S/C34H36F6N12O/c1-21-29-30(47-32(45-21)48(4)15-26-14-44-50(20-26)17-23-5-7-27(42-12-23)33(35,36)37)52(22(2)31(53)46-29)10-9-49-16-24(6-8-28(49)34(38,39)40)18-51-19-25(11-41-3)13-43-51/h5-8,12-14,16,19-20,22,41H,9-11,15,17-18H2,1-4H3/p+1/t22-/m0/s1.
What are the key properties of (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 743.74 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7-dimethyl-8-[2-[5-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridin-1-ium-1-yl]ethyl]-2-[methyl-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 170358708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).