4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C35H38F3N7O4 — CID 58588128

IUPAC4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)n1
InChIInChI=1S/C35H38F3N7O4/c1-24-5-6-25(32(46)42-29-23-26(35(36,37)38)7-8-30(29)45-16-20-48-21-17-45)22-31(24)49-33-27(4-2-10-39-33)28-9-12-41-34(43-28)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-23H,3,11,13-21H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyJEWYNMFLTIHAGO-UHFFFAOYSA-N
MW677.73 g/mol
LogP5.88
Rot. Bonds11

About 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58588128) has the molecular formula C35H38F3N7O4 and a molecular weight of 677.73 g/mol. Its IUPAC name is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58588128
Molecular FormulaC35H38F3N7O4
Molecular Weight677.73 g/mol
Exact Mass677.29
IUPAC Name4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)n1
InChIInChI=1S/C35H38F3N7O4/c1-24-5-6-25(32(46)42-29-23-26(35(36,37)38)7-8-30(29)45-16-20-48-21-17-45)22-31(24)49-33-27(4-2-10-39-33)28-9-12-41-34(43-28)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-23H,3,11,13-21H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyJEWYNMFLTIHAGO-UHFFFAOYSA-N
XLogP5.88
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58588128) is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)n1.
What is the InChIKey of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JEWYNMFLTIHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O4/c1-24-5-6-25(32(46)42-29-23-26(35(36,37)38)7-8-30(29)45-16-20-48-21-17-45)22-31(24)49-33-27(4-2-10-39-33)28-9-12-41-34(43-28)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-23H,3,11,13-21H2,1H3,(H,42,46)(H,40,41,43).
What are the key properties of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 677.73 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58588128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).