tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

C25H30FN7O2 — CID 169089847

IUPACtert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(NCc4ccccn4)ncc3F)cc2)CC1
InChIInChI=1S/C25H30FN7O2/c1-25(2,3)35-24(34)33-14-12-32(13-15-33)20-9-7-18(8-10-20)30-22-21(26)17-29-23(31-22)28-16-19-6-4-5-11-27-19/h4-11,17H,12-16H2,1-3H3,(H2,28,29,30,31)
InChIKeyFYOYDENLXQJQRZ-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 169089847) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID169089847
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Nametert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(NCc4ccccn4)ncc3F)cc2)CC1
InChIInChI=1S/C25H30FN7O2/c1-25(2,3)35-24(34)33-14-12-32(13-15-33)20-9-7-18(8-10-20)30-22-21(26)17-29-23(31-22)28-16-19-6-4-5-11-27-19/h4-11,17H,12-16H2,1-3H3,(H2,28,29,30,31)
InChIKeyFYOYDENLXQJQRZ-UHFFFAOYSA-N
XLogP4.42
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 169089847) is tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(NCc4ccccn4)ncc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is FYOYDENLXQJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-25(2,3)35-24(34)33-14-12-32(13-15-33)20-9-7-18(8-10-20)30-22-21(26)17-29-23(31-22)28-16-19-6-4-5-11-27-19/h4-11,17H,12-16H2,1-3H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169089847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).