N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide

C32H28F3N5O3S — CID 118706752

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706752) has the molecular formula C32H28F3N5O3S and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 118706752
• Molecular Formula: C32H28F3N5O3S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.19
• IUPAC Name: N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccsc3n2)cc1
• InChI: InChI=1S/C32H28F3N5O3S/c1-20-2-3-21(19-40-13-15-42-16-14-40)18-27(20)37-29(41)23-4-8-24(9-5-23)36-31-38-28(26-12-17-44-30(26)39-31)22-6-10-25(11-7-22)43-32(33,34)35/h2-12,17-18H,13-16,19H2,1H3,(H,37,41)(H,36,38,39)
• InChIKey: MXAJFOPGFFRKFT-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 118706752) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccsc3n2)cc1.

What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is MXAJFOPGFFRKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3S/c1-20-2-3-21(19-40-13-15-42-16-14-40)18-27(20)37-29(41)23-4-8-24(9-5-23)36-31-38-28(26-12-17-44-30(26)39-31)22-6-10-25(11-7-22)43-32(33,34)35/h2-12,17-18H,13-16,19H2,1H3,(H,37,41)(H,36,38,39).

What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide?

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 619.67 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).