tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

C24H34BrClN6O3 — CID 121410371

IUPACtert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCO1.Cl
InChIInChI=1S/C24H33BrN6O3.ClH/c1-24(2,3)34-23(32)31-13-11-30(12-14-31)18-9-7-17(8-10-18)27-22-26-16-19(25)21(28-22)29(4)20-6-5-15-33-20;/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,26,27,28);1H
InChIKeyYWSMHUOZIXHXIJ-UHFFFAOYSA-N
MW569.93 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride

tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 121410371) has the molecular formula C24H34BrClN6O3 and a molecular weight of 569.93 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
PubChem CID121410371
Molecular FormulaC24H34BrClN6O3
Molecular Weight569.93 g/mol
Exact Mass568.16
IUPAC Nametert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
SMILESCN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCO1.Cl
InChIInChI=1S/C24H33BrN6O3.ClH/c1-24(2,3)34-23(32)31-13-11-30(12-14-31)18-9-7-17(8-10-18)27-22-26-16-19(25)21(28-22)29(4)20-6-5-15-33-20;/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,26,27,28);1H
InChIKeyYWSMHUOZIXHXIJ-UHFFFAOYSA-N
XLogP5.03
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride 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 4-[4-[[4-(N-cyclohexylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70991580
ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 121410373
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride (CID 121410371) is tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is CN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCO1.Cl.
What is the InChIKey of tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is YWSMHUOZIXHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN6O3.ClH/c1-24(2,3)34-23(32)31-13-11-30(12-14-31)18-9-7-17(8-10-18)27-22-26-16-19(25)21(28-22)29(4)20-6-5-15-33-20;/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,26,27,28);1H.
What are the key properties of tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 569.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-bromo-4-[methyl(oxolan-2-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 121410371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).