2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide

C32H33F3N6O3 — CID 143609691

About 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide

2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide (PubChem CID 143609691) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide
• PubChem CID: 143609691
• Molecular Formula: C32H33F3N6O3
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide
• SMILES: Cc1ccc(NC(=O)C2C=C(C(F)(F)F)C=CC2)cc1C(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1
• InChI: InChI=1S/C32H33F3N6O3/c1-21-7-8-25(38-29(42)22-5-4-6-23(17-22)32(33,34)35)18-28(21)30(43)39-26-19-36-31(37-20-26)40-24-9-11-27(12-10-24)44-16-15-41-13-2-3-14-41/h4,6-12,17-20,22H,2-3,5,13-16H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)
• InChIKey: VRNAZSBRPOQJLG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide?

The IUPAC name of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide (CID 143609691) is 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide.

What is the SMILES notation for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide?

The canonical SMILES for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide is Cc1ccc(NC(=O)C2C=C(C(F)(F)F)C=CC2)cc1C(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1.

What is the InChIKey of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide?

The InChIKey is VRNAZSBRPOQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-21-7-8-25(38-29(42)22-5-4-6-23(17-22)32(33,34)35)18-28(21)30(43)39-26-19-36-31(37-20-26)40-24-9-11-27(12-10-24)44-16-15-41-13-2-3-14-41/h4,6-12,17-20,22H,2-3,5,13-16H2,1H3,(H,38,42)(H,39,43)(H,36,37,40).

What are the key properties of 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide?

2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide has a molecular weight of 606.65 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide is sourced from PubChem (CID 143609691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).