4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

C28H24N6O3 — CID 118476143

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESC#COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C28H24N6O3/c1-2-37-24-13-21(14-30-18-24)20-5-8-25(31-15-20)34-26(35)28(9-11-36-12-10-28)23-6-3-19(4-7-23)22-16-32-27(29)33-17-22/h1,3-8,13-18H,9-12H2,(H2,29,32,33)(H,31,34,35)
InChIKeyGYLLCFLZHJYHJC-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.84
Rot. Bonds6

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 118476143) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
PubChem CID118476143
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESC#COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C28H24N6O3/c1-2-37-24-13-21(14-30-18-24)20-5-8-25(31-15-20)34-26(35)28(9-11-36-12-10-28)23-6-3-19(4-7-23)22-16-32-27(29)33-17-22/h1,3-8,13-18H,9-12H2,(H2,29,32,33)(H,31,34,35)
InChIKeyGYLLCFLZHJYHJC-UHFFFAOYSA-N
XLogP3.84
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (CID 118476143) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is C#COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is GYLLCFLZHJYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-2-37-24-13-21(14-30-18-24)20-5-8-25(31-15-20)34-26(35)28(9-11-36-12-10-28)23-6-3-19(4-7-23)22-16-32-27(29)33-17-22/h1,3-8,13-18H,9-12H2,(H2,29,32,33)(H,31,34,35).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-ethynoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 118476143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).