5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C22H23BrN8 — CID 141481838

IUPAC5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIInChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-5-2-16(3-6-18)27-22-24-14-19(23)21(28-22)26-17-4-7-20-15(12-17)13-25-29-20/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWEHBYMAQEWSDGM-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.35
Rot. Bonds5

About 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 141481838) has the molecular formula C22H23BrN8 and a molecular weight of 479.39 g/mol. Its IUPAC name is 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID141481838
Molecular FormulaC22H23BrN8
Molecular Weight479.39 g/mol
Exact Mass478.12
IUPAC Name5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIInChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-5-2-16(3-6-18)27-22-24-14-19(23)21(28-22)26-17-4-7-20-15(12-17)13-25-29-20/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWEHBYMAQEWSDGM-UHFFFAOYSA-N
XLogP4.35
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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

N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
N-(3-bromophenyl)-1H-pyrazolo[3,4-g]quinazolin-8-amine
CID 5328241
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
CID 9998128
Pyrazolo[1,5-b]pyridazine deriv. 57
CID 6539399
Pyrazolo[1,5-b]pyridazine deriv. 87
CID 6539429
N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
CID 10111591
GW779439X
CID 10173796
N-{4-[(diethylamino)methyl]phenyl}-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
CID 10215776
(1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine
CID 44279444
5-Bromo-N~4~-(3-Methyl-1h-Pyrazol-5-Yl)-N~2~-[2-(Pyridin-3-Yl)ethyl]pyrimidine-2,4-Diamine
CID 56973548
3-[3-(4-Pyrimidin-2-yl-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 9952249
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 141481838) is 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1.
What is the InChIKey of 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WEHBYMAQEWSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-5-2-16(3-6-18)27-22-24-14-19(23)21(28-22)26-17-4-7-20-15(12-17)13-25-29-20/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 479.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141481838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).