methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C39H36F2N6O2 — CID 123348132

IUPACmethyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILES[H]/N=C(\c1ncc(F)c(NC2C3CCC(CC3)C2C(=O)OC)n1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36F2N6O2/c1-49-38(48)32-24-17-19-25(20-18-24)34(32)45-36-31(41)23-44-37(46-36)33(42)30-21-29(40)22-43-35(30)47-39(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32,34,42H,17-20H2,1H3,(H,43,47)(H,44,45,46)/b42-33-
InChIKeyLCOJAHTVKRKNPU-MMPYPBTGSA-N
MW658.75 g/mol
LogP7.36
Rot. Bonds10

About methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123348132) has the molecular formula C39H36F2N6O2 and a molecular weight of 658.75 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID123348132
Molecular FormulaC39H36F2N6O2
Molecular Weight658.75 g/mol
Exact Mass658.29
IUPAC Namemethyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILES[H]/N=C(\c1ncc(F)c(NC2C3CCC(CC3)C2C(=O)OC)n1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36F2N6O2/c1-49-38(48)32-24-17-19-25(20-18-24)34(32)45-36-31(41)23-44-37(46-36)33(42)30-21-29(40)22-43-35(30)47-39(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32,34,42H,17-20H2,1H3,(H,43,47)(H,44,45,46)/b42-33-
InChIKeyLCOJAHTVKRKNPU-MMPYPBTGSA-N
XLogP7.36
TPSA112.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 123348132) is methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is [H]/N=C(\c1ncc(F)c(NC2C3CCC(CC3)C2C(=O)OC)n1)c1cc(F)cnc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LCOJAHTVKRKNPU-MMPYPBTGSA-N. The full InChI is InChI=1S/C39H36F2N6O2/c1-49-38(48)32-24-17-19-25(20-18-24)34(32)45-36-31(41)23-44-37(46-36)33(42)30-21-29(40)22-43-35(30)47-39(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32,34,42H,17-20H2,1H3,(H,43,47)(H,44,45,46)/b42-33-.
What are the key properties of methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 658.75 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123348132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).