N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

C23H26F3N5O2S — CID 24661933

IUPACN-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1sc2nc(CN3CCOCC3)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1C
InChIInChI=1S/C23H26F3N5O2S/c1-14-15(2)34-22-19(14)20(29-18(30-22)13-31-9-11-33-12-10-31)27-7-8-28-21(32)16-3-5-17(6-4-16)23(24,25)26/h3-6H,7-13H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyGLRWKWQVQCGUIB-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.00
Rot. Bonds7

About N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 24661933) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID24661933
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC NameN-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCc1sc2nc(CN3CCOCC3)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1C
InChIInChI=1S/C23H26F3N5O2S/c1-14-15(2)34-22-19(14)20(29-18(30-22)13-31-9-11-33-12-10-31)27-7-8-28-21(32)16-3-5-17(6-4-16)23(24,25)26/h3-6H,7-13H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyGLRWKWQVQCGUIB-UHFFFAOYSA-N
XLogP4.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 24661933) is N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is Cc1sc2nc(CN3CCOCC3)nc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1C.
What is the InChIKey of N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GLRWKWQVQCGUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-14-15(2)34-22-19(14)20(29-18(30-22)13-31-9-11-33-12-10-31)27-7-8-28-21(32)16-3-5-17(6-4-16)23(24,25)26/h3-6H,7-13H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 493.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24661933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).