4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine

C42H46N12O2 — CID 143785460

IUPAC4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine
SMILESCC(C)C(C)n1cnc2c(-c3cccc4c3ccn4CC(C)n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)nc(N3CCOCC3)nc21
InChIInChI=1S/C42H46N12O2/c1-26(2)28(4)54-25-45-38-36(47-42(49-40(38)54)51-17-21-56-22-18-51)32-8-6-10-34-30(32)12-14-52(34)23-27(3)53-24-44-37-35(31-7-5-9-33-29(31)11-13-43-33)46-41(48-39(37)53)50-15-19-55-20-16-50/h5-14,24-28,43H,15-23H2,1-4H3
InChIKeySUFDQYCGOMDXEQ-UHFFFAOYSA-N
MW750.91 g/mol
LogP6.89
Rot. Bonds9

About 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine

4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine (PubChem CID 143785460) has the molecular formula C42H46N12O2 and a molecular weight of 750.91 g/mol. Its IUPAC name is 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine
PubChem CID143785460
Molecular FormulaC42H46N12O2
Molecular Weight750.91 g/mol
Exact Mass750.39
IUPAC Name4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine
SMILESCC(C)C(C)n1cnc2c(-c3cccc4c3ccn4CC(C)n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)nc(N3CCOCC3)nc21
InChIInChI=1S/C42H46N12O2/c1-26(2)28(4)54-25-45-38-36(47-42(49-40(38)54)51-17-21-56-22-18-51)32-8-6-10-34-30(32)12-14-52(34)23-27(3)53-24-44-37-35(31-7-5-9-33-29(31)11-13-43-33)46-41(48-39(37)53)50-15-19-55-20-16-50/h5-14,24-28,43H,15-23H2,1-4H3
InChIKeySUFDQYCGOMDXEQ-UHFFFAOYSA-N
XLogP6.89
TPSA132.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine?
The IUPAC name of 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine (CID 143785460) is 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine.
What is the SMILES notation for 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine?
The canonical SMILES for 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine is CC(C)C(C)n1cnc2c(-c3cccc4c3ccn4CC(C)n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)nc(N3CCOCC3)nc21.
What is the InChIKey of 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine?
The InChIKey is SUFDQYCGOMDXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N12O2/c1-26(2)28(4)54-25-45-38-36(47-42(49-40(38)54)51-17-21-56-22-18-51)32-8-6-10-34-30(32)12-14-52(34)23-27(3)53-24-44-37-35(31-7-5-9-33-29(31)11-13-43-33)46-41(48-39(37)53)50-15-19-55-20-16-50/h5-14,24-28,43H,15-23H2,1-4H3.
What are the key properties of 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine?
4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine has a molecular weight of 750.91 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine is sourced from PubChem (CID 143785460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).