tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate

C23H32F2N6O2 — CID 11677002

IUPACtert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(N)cc2F)ncn1
InChIInChI=1S/C23H32F2N6O2/c1-5-30(13-15-6-8-31(9-7-15)22(32)33-23(2,3)4)21-12-20(27-14-28-21)29-19-11-16(24)18(26)10-17(19)25/h10-12,14-15H,5-9,13,26H2,1-4H3,(H,27,28,29)
InChIKeyGKIVDSGNZWUJNO-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 11677002) has the molecular formula C23H32F2N6O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
PubChem CID11677002
Molecular FormulaC23H32F2N6O2
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Nametert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(N)cc2F)ncn1
InChIInChI=1S/C23H32F2N6O2/c1-5-30(13-15-6-8-31(9-7-15)22(32)33-23(2,3)4)21-12-20(27-14-28-21)29-19-11-16(24)18(26)10-17(19)25/h10-12,14-15H,5-9,13,26H2,1-4H3,(H,27,28,29)
InChIKeyGKIVDSGNZWUJNO-UHFFFAOYSA-N
XLogP4.55
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid
CID 141150179
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 143155695
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 166783652
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
CID 69159528
tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780571
4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile
CID 68981951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate (CID 11677002) is tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate is CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(N)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GKIVDSGNZWUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O2/c1-5-30(13-15-6-8-31(9-7-15)22(32)33-23(2,3)4)21-12-20(27-14-28-21)29-19-11-16(24)18(26)10-17(19)25/h10-12,14-15H,5-9,13,26H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11677002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).