tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H28BrN7O2 — CID 58604289

IUPACtert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Nc3ccc(-n4ccnc4)cc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H28BrN7O2/c1-25(2,3)35-24(34)31-11-4-5-17(15-31)21-13-22(33-23(30-21)20(26)14-28-33)29-18-6-8-19(9-7-18)32-12-10-27-16-32/h6-10,12-14,16-17,29H,4-5,11,15H2,1-3H3
InChIKeyZCYWORHATKOVCO-UHFFFAOYSA-N
MW538.45 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58604289) has the molecular formula C25H28BrN7O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID58604289
Molecular FormulaC25H28BrN7O2
Molecular Weight538.45 g/mol
Exact Mass537.15
IUPAC Nametert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Nc3ccc(-n4ccnc4)cc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C25H28BrN7O2/c1-25(2,3)35-24(34)31-11-4-5-17(15-31)21-13-22(33-23(30-21)20(26)14-28-33)29-18-6-8-19(9-7-18)32-12-10-27-16-32/h6-10,12-14,16-17,29H,4-5,11,15H2,1-3H3
InChIKeyZCYWORHATKOVCO-UHFFFAOYSA-N
XLogP5.54
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 161488537
tert-butyl 3-[3-methyl-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
CID 143439987
benzyl (3S)-3-[3-bromo-7-[4-(1-fluoroethylsulfonyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 71192944
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
CID 143441684
3-bromo-5-piperidin-3-yl-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 143439224
tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 25350437
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane
CID 143090695
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 21065935
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
tert-butyl 3-[7-[(3-methyl-1,2-oxazol-5-yl)amino]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 71102619
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58604289) is tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(Nc3ccc(-n4ccnc4)cc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is ZCYWORHATKOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O2/c1-25(2,3)35-24(34)31-11-4-5-17(15-31)21-13-22(33-23(30-21)20(26)14-28-33)29-18-6-8-19(9-7-18)32-12-10-27-16-32/h6-10,12-14,16-17,29H,4-5,11,15H2,1-3H3.
What are the key properties of tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 538.45 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-bromo-7-(4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58604289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).