propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate

C25H31FN4O2 — CID 118145589

IUPACpropan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C25H31FN4O2/c1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25/h3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3
InChIKeyCWCNRMDCDCJABS-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.50
Rot. Bonds7

About propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate

propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate (PubChem CID 118145589) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
PubChem CID118145589
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Namepropan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C25H31FN4O2/c1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25/h3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3
InChIKeyCWCNRMDCDCJABS-UHFFFAOYSA-N
XLogP5.50
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.50
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 propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate (CID 118145589) is propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.
What is the InChIKey of propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
The InChIKey is CWCNRMDCDCJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-15(2)32-24(31)19-3-4-21(22(8-19)29-23(26)20-12-27-14-28-13-20)30-25-9-16-5-17(10-25)7-18(6-16)11-25/h3-4,8,12-18,23,29-30H,5-7,9-11H2,1-2H3.
What are the key properties of propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate?
propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate has a molecular weight of 438.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoate is sourced from PubChem (CID 118145589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).