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

C26H19Cl2N7O — CID 45136985

IUPAC1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2cnn(CCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)c12
InChIInChI=1S/C26H19Cl2N7O/c27-13-2-4-19-15(8-13)17-10-18-16-9-14(28)3-5-20(16)34-23(18)25(22(17)33-19)36-7-1-6-35-24-21(11-32-35)30-12-31-26(24)29/h2-5,8-12,33-34H,1,6-7H2,(H2,29,30,31)
InChIKeyPBQULUWCTFXYJM-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[4,5-d]pyrimidin-7-amine

1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 45136985) 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[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID45136985
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[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2cnn(CCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)c12
InChIInChI=1S/C26H19Cl2N7O/c27-13-2-4-19-15(8-13)17-10-18-16-9-14(28)3-5-20(16)34-23(18)25(22(17)33-19)36-7-1-6-35-24-21(11-32-35)30-12-31-26(24)29/h2-5,8-12,33-34H,1,6-7H2,(H2,29,30,31)
InChIKeyPBQULUWCTFXYJM-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[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 45136985) is 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine is Nc1ncnc2cnn(CCCOc3c4[nH]c5ccc(Cl)cc5c4cc4c3[nH]c3ccc(Cl)cc34)c12.
What is the InChIKey of 1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PBQULUWCTFXYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N7O/c27-13-2-4-19-15(8-13)17-10-18-16-9-14(28)3-5-20(16)34-23(18)25(22(17)33-19)36-7-1-6-35-24-21(11-32-35)30-12-31-26(24)29/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[4,5-d]pyrimidin-7-amine?
1-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]pyrazolo[4,5-d]pyrimidin-7-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[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 45136985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).