tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate

C17H21BrFN5O2 — CID 154686819

IUPACtert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)cnc3n2)C1
InChIInChI=1S/C17H21BrFN5O2/c1-17(2,3)26-16(25)24-8-12(19)5-13(9-24)22-15-21-6-10-4-11(18)7-20-14(10)23-15/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,20,21,22,23)/t12-,13-/m0/s1
InChIKeyVIRYDTWBYQRAHO-STQMWFEESA-N
MW426.29 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 154686819) has the molecular formula C17H21BrFN5O2 and a molecular weight of 426.29 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
PubChem CID154686819
Molecular FormulaC17H21BrFN5O2
Molecular Weight426.29 g/mol
Exact Mass425.09
IUPAC Nametert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)cnc3n2)C1
InChIInChI=1S/C17H21BrFN5O2/c1-17(2,3)26-16(25)24-8-12(19)5-13(9-24)22-15-21-6-10-4-11(18)7-20-14(10)23-15/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,20,21,22,23)/t12-,13-/m0/s1
InChIKeyVIRYDTWBYQRAHO-STQMWFEESA-N
XLogP3.55
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 175179816
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976764
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate (CID 154686819) is tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)cnc3n2)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is VIRYDTWBYQRAHO-STQMWFEESA-N. The full InChI is InChI=1S/C17H21BrFN5O2/c1-17(2,3)26-16(25)24-8-12(19)5-13(9-24)22-15-21-6-10-4-11(18)7-20-14(10)23-15/h4,6-7,12-13H,5,8-9H2,1-3H3,(H,20,21,22,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).