tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate

C26H33FN4O2 — CID 118145590

IUPACtert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C26H33FN4O2/c1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26/h4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3
InChIKeyTUWFANXNVCYXHJ-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate

tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate (PubChem CID 118145590) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
PubChem CID118145590
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C26H33FN4O2/c1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26/h4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3
InChIKeyTUWFANXNVCYXHJ-UHFFFAOYSA-N
XLogP5.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate (CID 118145590) is tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.
What is the InChIKey of tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The InChIKey is TUWFANXNVCYXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-25(2,3)33-24(32)19-4-5-21(22(9-19)30-23(27)20-13-28-15-29-14-20)31-26-10-16-6-17(11-26)8-18(7-16)12-26/h4-5,9,13-18,23,30-31H,6-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate has a molecular weight of 452.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate is sourced from PubChem (CID 118145590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).