9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine

C23H23N9 — CID 67408968

IUPAC9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)cc2)CC1
InChIInChI=1S/C23H23N9/c1-30-8-10-31(11-9-30)18-6-3-17(4-7-18)27-23-24-14-21-22(28-23)32(15-25-21)19-5-2-16-13-26-29-20(16)12-19/h2-7,12-15H,8-11H2,1H3,(H,26,29)(H,24,27,28)
InChIKeyVZIYSGKLIYISJS-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.19
Rot. Bonds4

About 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine

9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine (PubChem CID 67408968) has the molecular formula C23H23N9 and a molecular weight of 425.50 g/mol. Its IUPAC name is 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine.

Molecular Properties

Compound Name9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
PubChem CID67408968
Molecular FormulaC23H23N9
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)cc2)CC1
InChIInChI=1S/C23H23N9/c1-30-8-10-31(11-9-30)18-6-3-17(4-7-18)27-23-24-14-21-22(28-23)32(15-25-21)19-5-2-16-13-26-29-20(16)12-19/h2-7,12-15H,8-11H2,1H3,(H,26,29)(H,24,27,28)
InChIKeyVZIYSGKLIYISJS-UHFFFAOYSA-N
XLogP3.19
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-fluorophenyl)-9-(1H-indazol-6-yl)purin-2-amine
CID 67410123
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 156704704
methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate
CID 67411211
9-(1H-indazol-6-yl)-N,N-dimethylpurin-2-amine
CID 53385610
9-(1H-indazol-6-yl)-N-[(1S)-1-phenylethyl]purin-2-amine
CID 67396135
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 156704692
9-(1H-indazol-6-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]purine
CID 53385751
methyl 1-[9-(1H-indazol-6-yl)purin-2-yl]piperidine-4-carboxylate
CID 53385951
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892

Frequently Asked Questions

What is the IUPAC name of 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine?
The IUPAC name of 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine (CID 67408968) is 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine.
What is the SMILES notation for 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine?
The canonical SMILES for 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine is CN1CCN(c2ccc(Nc3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)cc2)CC1.
What is the InChIKey of 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine?
The InChIKey is VZIYSGKLIYISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9/c1-30-8-10-31(11-9-30)18-6-3-17(4-7-18)27-23-24-14-21-22(28-23)32(15-25-21)19-5-2-16-13-26-29-20(16)12-19/h2-7,12-15H,8-11H2,1H3,(H,26,29)(H,24,27,28).
What are the key properties of 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine?
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine is sourced from PubChem (CID 67408968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).