4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine

C38H33N7O — CID 90398588

IUPAC4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCn1cc(-c2ccc3c(c2)c(-c2cc(N4CCOCC4)ncn2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H33N7O/c1-43-26-29(25-41-43)28-17-18-35-33(23-28)37(34-24-36(40-27-39-34)44-19-21-46-22-20-44)42-45(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-18,23-27H,19-22H2,1H3
InChIKeyGYIOHBVFPLCCAD-UHFFFAOYSA-N
MW603.73 g/mol
LogP6.57
Rot. Bonds7

About 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine

4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 90398588) has the molecular formula C38H33N7O and a molecular weight of 603.73 g/mol. Its IUPAC name is 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID90398588
Molecular FormulaC38H33N7O
Molecular Weight603.73 g/mol
Exact Mass603.27
IUPAC Name4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCn1cc(-c2ccc3c(c2)c(-c2cc(N4CCOCC4)ncn2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C38H33N7O/c1-43-26-29(25-41-43)28-17-18-35-33(23-28)37(34-24-36(40-27-39-34)44-19-21-46-22-20-44)42-45(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-18,23-27H,19-22H2,1H3
InChIKeyGYIOHBVFPLCCAD-UHFFFAOYSA-N
XLogP6.57
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine (CID 90398588) is 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine is Cn1cc(-c2ccc3c(c2)c(-c2cc(N4CCOCC4)ncn2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is GYIOHBVFPLCCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N7O/c1-43-26-29(25-41-43)28-17-18-35-33(23-28)37(34-24-36(40-27-39-34)44-19-21-46-22-20-44)42-45(35)38(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-18,23-27H,19-22H2,1H3.
What are the key properties of 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine?
4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 603.73 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 90398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).