tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate

C16H22BrN5O2 — CID 86697430

IUPACtert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccn2ncc(Br)c2n1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-7-4-5-11(21)9-18-13-6-8-22-14(20-13)12(17)10-19-22/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyOHEGVFIVGADZKG-NSHDSACASA-N
MW396.29 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 86697430) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID86697430
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Nametert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccn2ncc(Br)c2n1
InChIInChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-7-4-5-11(21)9-18-13-6-8-22-14(20-13)12(17)10-19-22/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyOHEGVFIVGADZKG-NSHDSACASA-N
XLogP3.30
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
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6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
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tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 157038552
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 86697430) is tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccn2ncc(Br)c2n1.
What is the InChIKey of tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OHEGVFIVGADZKG-NSHDSACASA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-16(2,3)24-15(23)21-7-4-5-11(21)9-18-13-6-8-22-14(20-13)12(17)10-19-22/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86697430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).