5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C22H23BrN8 — CID 141481844

IUPAC5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1
InChIInChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyAIANAUPKJGDVRP-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.35
Rot. Bonds5

About 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 141481844) has the molecular formula C22H23BrN8 and a molecular weight of 479.39 g/mol. Its IUPAC name is 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID141481844
Molecular FormulaC22H23BrN8
Molecular Weight479.39 g/mol
Exact Mass478.12
IUPAC Name5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1
InChIInChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyAIANAUPKJGDVRP-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 141481844) is 5-bromo-4-N-(1H-indazol-6-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-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1.
What is the InChIKey of 5-bromo-4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is AIANAUPKJGDVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/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-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(1H-indazol-6-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-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141481844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).