1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C26H28N8 — CID 171729602

IUPAC1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1ccc2ccc(-n3ncc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc43)cc21
InChIInChI=1S/C26H28N8/c1-3-32-11-10-19-4-7-23(16-24(19)32)34-25-20(18-28-34)17-27-26(30-25)29-21-5-8-22(9-6-21)33-14-12-31(2)13-15-33/h4-11,16-18H,3,12-15H2,1-2H3,(H,27,29,30)
InChIKeyQXDQRPWYBXEENC-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.29
Rot. Bonds5

About 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 171729602) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID171729602
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1ccc2ccc(-n3ncc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc43)cc21
InChIInChI=1S/C26H28N8/c1-3-32-11-10-19-4-7-23(16-24(19)32)34-25-20(18-28-34)17-27-26(30-25)29-21-5-8-22(9-6-21)33-14-12-31(2)13-15-33/h4-11,16-18H,3,12-15H2,1-2H3,(H,27,29,30)
InChIKeyQXDQRPWYBXEENC-UHFFFAOYSA-N
XLogP4.29
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
CID 171729566
2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
CID 171729698
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729600
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934528
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
7-(2-bicyclo[2.2.1]heptanyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646629
tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
CID 24998719
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
CID 67408968
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 171729602) is 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is CCn1ccc2ccc(-n3ncc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc43)cc21.
What is the InChIKey of 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is QXDQRPWYBXEENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-3-32-11-10-19-4-7-23(16-24(19)32)34-25-20(18-28-34)17-27-26(30-25)29-21-5-8-22(9-6-21)33-14-12-31(2)13-15-33/h4-11,16-18H,3,12-15H2,1-2H3,(H,27,29,30).
What are the key properties of 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 452.57 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 171729602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).