5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C39H50BBrN16O2 — CID 159770452

IUPAC5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESC.Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.Cc1ncc(B(O)O)cn1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C19H22N8.C14H17BrN6.C5H7BN2O2.CH4/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-4-7-2-5(3-8-4)6(9)10;/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25);1-3,8-9H,4-7H2,(H4,16,17,18,19);2-3,9-10H,1H3;1H4
InChIKeyNGAUUFXVTMJICJ-UHFFFAOYSA-N
MW865.66 g/mol
LogP2.56
Rot. Bonds6

About 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 159770452) has the molecular formula C39H50BBrN16O2 and a molecular weight of 865.66 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID159770452
Molecular FormulaC39H50BBrN16O2
Molecular Weight865.66 g/mol
Exact Mass864.36
IUPAC Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESC.Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.Cc1ncc(B(O)O)cn1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C19H22N8.C14H17BrN6.C5H7BN2O2.CH4/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-4-7-2-5(3-8-4)6(9)10;/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25);1-3,8-9H,4-7H2,(H4,16,17,18,19);2-3,9-10H,1H3;1H4
InChIKeyNGAUUFXVTMJICJ-UHFFFAOYSA-N
XLogP2.56
TPSA260.62 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.66
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine 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

5-(3-Bromophenyl)-7-(5-piperidin-1-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine
CID 54297427
5-(3-Bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 70299142
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-(dimethylamino)methyl]-N-[3-[1-(methylamino)ethyl]phenyl]-1,3,5-triazin-2-amine
CID 126647834
7-bromo-N-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 135174064
5-bromo-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine;5-bromo-2-methylpyridine;5-[[4-(cyclohexylmethylamino)-5-(3-fluorophenyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile;4-N-(cyclohexylmethyl)-5-(3-fluorophenyl)pyrimidine-2,4-diamine;(3-fluorophenyl)boronic acid;methane
CID 157208049
2-(4-bromophenyl)-6-ethyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(4-bromophenyl)-6-methyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 157451665
5-tert-butyl-N-(3-methylbut-1-en-2-yl)pyridin-3-amine;ethane;N-(3-methylbut-1-en-2-yl)-3-propan-2-ylaniline;N-(3-methylbut-1-en-2-yl)-6-propan-2-ylpyrazin-2-amine;N-(3-methylbut-1-en-2-yl)-2-propan-2-ylpyridin-4-amine;N-(3-methylbut-1-en-2-yl)-4-propan-2-ylpyridin-2-amine;N-(3-methylbut-1-en-2-yl)-6-propan-2-ylpyridin-2-amine;N-(3-methylbut-1-en-2-yl)-2-propan-2-ylpyrimidin-4-amine;N-(3-methylbut-1-en-2-yl)-6-propan-2-ylpyrimidin-4-amine;1-(3-methyl-2-methylidenebutyl)-3-propan-2-ylbenzene;2-(3-methyl-2-methylidenebutyl)-4-propan-2-ylpyridine;2-(3-methyl-2-methylidenebutyl)-6-propan-2-ylpyridine;3-(3-methyl-2-methylidenebutyl)-5-propan-2-ylpyridine;4-(3-methyl-2-methylidenebutyl)-2-propan-2-ylpyridine;4-(3-methyl-2-methylidenebutyl)-2-propan-2-ylpyrimidine
CID 157683374
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 157742238
2-bromo-6-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]pyridine;ethane;2-[(E)-2-(1-methyl-4-phenylimidazol-2-yl)ethenyl]-6-pyridin-4-ylpyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-6-pyridin-4-ylpyridine;pyridin-4-ylboronic acid
CID 157771930
3-Bromoaniline;3-pyrimidin-5-ylaniline;pyrimidin-5-ylboronic acid
CID 157823683
4-Chloro-2-methylpyrimidine;5-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(2-methylpyrimidin-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 157845695
8-bromo-1,6-naphthyridine;methane;N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,6-naphthyridin-8-amine;2-methyl-4-(4-methylpiperazin-1-yl)-6-propylpyrimidine
CID 157980359

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 159770452) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is C.Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.Cc1ncc(B(O)O)cn1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is NGAUUFXVTMJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8.C14H17BrN6.C5H7BN2O2.CH4/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-4-7-2-5(3-8-4)6(9)10;/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25);1-3,8-9H,4-7H2,(H4,16,17,18,19);2-3,9-10H,1H3;1H4.
What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 865.66 g/mol, XLogP of 2.56, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;(2-methylpyrimidin-5-yl)boronic acid;5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159770452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).