ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate

C26H35N9O5 — CID 142730896

IUPACethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2nc(-c3cnc(NC(=O)OC(C)(C)C)nc3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H35N9O5/c1-5-39-20(36)8-6-7-9-35-17-19(16-29-35)22-30-21(31-24(32-22)34-10-12-38-13-11-34)18-14-27-23(28-15-18)33-25(37)40-26(2,3)4/h14-17H,5-13H2,1-4H3,(H,27,28,33,37)
InChIKeyOTZHMYPGLZPACI-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.11
Rot. Bonds10

About ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate

ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate (PubChem CID 142730896) has the molecular formula C26H35N9O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate
PubChem CID142730896
Molecular FormulaC26H35N9O5
Molecular Weight553.62 g/mol
Exact Mass553.28
IUPAC Nameethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2nc(-c3cnc(NC(=O)OC(C)(C)C)nc3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H35N9O5/c1-5-39-20(36)8-6-7-9-35-17-19(16-29-35)22-30-21(31-24(32-22)34-10-12-38-13-11-34)18-14-27-23(28-15-18)33-25(37)40-26(2,3)4/h14-17H,5-13H2,1-4H3,(H,27,28,33,37)
InChIKeyOTZHMYPGLZPACI-UHFFFAOYSA-N
XLogP3.11
TPSA159.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate (CID 142730896) is ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(-c2nc(-c3cnc(NC(=O)OC(C)(C)C)nc3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate?
The InChIKey is OTZHMYPGLZPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O5/c1-5-39-20(36)8-6-7-9-35-17-19(16-29-35)22-30-21(31-24(32-22)34-10-12-38-13-11-34)18-14-27-23(28-15-18)33-25(37)40-26(2,3)4/h14-17H,5-13H2,1-4H3,(H,27,28,33,37).
What are the key properties of ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate?
ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate has a molecular weight of 553.62 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 142730896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).