(2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide

C28H28F3N7O3 — CID 139452011

About (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide

(2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide (PubChem CID 139452011) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide.

Molecular Properties

• Compound Name: (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide
• PubChem CID: 139452011
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide
• SMILES: C=N/C(N)=C\C=C(C)\C=C\C(=O)NCc1cc2cc(-c3ncc(C(=O)N4CCNCC4)cn3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C28H28F3N7O3/c1-17(3-5-23(32)33-2)4-6-24(39)35-16-21-12-18-11-19(13-22(25(18)41-21)28(29,30)31)26-36-14-20(15-37-26)27(40)38-9-7-34-8-10-38/h3-6,11-15,34H,2,7-10,16,32H2,1H3,(H,35,39)/b6-4+,17-3+,23-5-
• InChIKey: WPEUYKIXCILITB-ZSXGWCBTSA-N
• XLogP: 3.57
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide?

The IUPAC name of (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide (CID 139452011) is (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide.

What is the SMILES notation for (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide?

The canonical SMILES for (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide is C=N/C(N)=C\C=C(C)\C=C\C(=O)NCc1cc2cc(-c3ncc(C(=O)N4CCNCC4)cn3)cc(C(F)(F)F)c2o1.

What is the InChIKey of (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide?

The InChIKey is WPEUYKIXCILITB-ZSXGWCBTSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-17(3-5-23(32)33-2)4-6-24(39)35-16-21-12-18-11-19(13-22(25(18)41-21)28(29,30)31)26-36-14-20(15-37-26)27(40)38-9-7-34-8-10-38/h3-6,11-15,34H,2,7-10,16,32H2,1H3,(H,35,39)/b6-4+,17-3+,23-5-.

What are the key properties of (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide?

(2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide has a molecular weight of 567.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z)-7-amino-4-methyl-7-(methylideneamino)-N-[[5-[5-(piperazine-1-carbonyl)pyrimidin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]hepta-2,4,6-trienamide is sourced from PubChem (CID 139452011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).