1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine

C26H19Cl2N7O — CID 59238875

IUPAC1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2CCCOc1c2[nH]c3ccc(Cl)cc3c2cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C26H19Cl2N7O/c27-13-2-4-20-15(8-13)17-10-18-16-9-14(28)3-5-21(16)34-23(18)24(22(17)33-20)36-7-1-6-35-26-19(11-32-35)25(29)30-12-31-26/h2-5,8-12,33-34H,1,6-7H2,(H2,29,30,31)
InChIKeyXXLPLCXHJXFEQT-UHFFFAOYSA-N
MW516.39 g/mol
LogP6.45
Rot. Bonds5

About 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59238875) has the molecular formula C26H19Cl2N7O and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59238875
Molecular FormulaC26H19Cl2N7O
Molecular Weight516.39 g/mol
Exact Mass515.10
IUPAC Name1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2CCCOc1c2[nH]c3ccc(Cl)cc3c2cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C26H19Cl2N7O/c27-13-2-4-20-15(8-13)17-10-18-16-9-14(28)3-5-21(16)34-23(18)24(22(17)33-20)36-7-1-6-35-26-19(11-32-35)25(29)30-12-31-26/h2-5,8-12,33-34H,1,6-7H2,(H2,29,30,31)
InChIKeyXXLPLCXHJXFEQT-UHFFFAOYSA-N
XLogP6.45
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59238875) is 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2CCCOc1c2[nH]c3ccc(Cl)cc3c2cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XXLPLCXHJXFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N7O/c27-13-2-4-20-15(8-13)17-10-18-16-9-14(28)3-5-21(16)34-23(18)24(22(17)33-20)36-7-1-6-35-26-19(11-32-35)25(29)30-12-31-26/h2-5,8-12,33-34H,1,6-7H2,(H2,29,30,31).
What are the key properties of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 516.39 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59238875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).