tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate

C24H29BrClN5O2 — CID 143440859

IUPACtert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cc(NCC3CCCCN3C(=O)OC(C)(C)C)n3ncc(Br)c3n2)c(Cl)c1
InChIInChI=1S/C24H29BrClN5O2/c1-15-8-9-17(19(26)11-15)20-12-21(31-22(29-20)18(25)14-28-31)27-13-16-7-5-6-10-30(16)23(32)33-24(2,3)4/h8-9,11-12,14,16,27H,5-7,10,13H2,1-4H3
InChIKeyNPHKUWOUJKQLLL-UHFFFAOYSA-N
MW534.89 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 143440859) has the molecular formula C24H29BrClN5O2 and a molecular weight of 534.89 g/mol. Its IUPAC name is tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID143440859
Molecular FormulaC24H29BrClN5O2
Molecular Weight534.89 g/mol
Exact Mass533.12
IUPAC Nametert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cc(NCC3CCCCN3C(=O)OC(C)(C)C)n3ncc(Br)c3n2)c(Cl)c1
InChIInChI=1S/C24H29BrClN5O2/c1-15-8-9-17(19(26)11-15)20-12-21(31-22(29-20)18(25)14-28-31)27-13-16-7-5-6-10-30(16)23(32)33-24(2,3)4/h8-9,11-12,14,16,27H,5-7,10,13H2,1-4H3
InChIKeyNPHKUWOUJKQLLL-UHFFFAOYSA-N
XLogP6.32
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
2-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]piperidine-1-carboxamide
CID 143440902
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 21067284
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide
CID 21068045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (CID 143440859) is tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(-c2cc(NCC3CCCCN3C(=O)OC(C)(C)C)n3ncc(Br)c3n2)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is NPHKUWOUJKQLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O2/c1-15-8-9-17(19(26)11-15)20-12-21(31-22(29-20)18(25)14-28-31)27-13-16-7-5-6-10-30(16)23(32)33-24(2,3)4/h8-9,11-12,14,16,27H,5-7,10,13H2,1-4H3.
What are the key properties of tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 534.89 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143440859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).