2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C28H26F3N7O3 — CID 177474003

About 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 177474003) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 177474003
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(Nc3c(NC4CCCC4)c(=O)c3=O)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C28H26F3N7O3/c1-32-26(41)18-8-4-5-9-20(18)37-25-19(28(29,30)31)14-33-27(38-25)36-17-12-10-16(11-13-17)35-22-21(23(39)24(22)40)34-15-6-2-3-7-15/h4-5,8-15,34-35H,2-3,6-7H2,1H3,(H,32,41)(H2,33,36,37,38)
• InChIKey: IVOCLKNEYQXADG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 137.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 177474003) is 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(Nc3c(NC4CCCC4)c(=O)c3=O)cc2)ncc1C(F)(F)F.

What is the InChIKey of 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is IVOCLKNEYQXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-32-26(41)18-8-4-5-9-20(18)37-25-19(28(29,30)31)14-33-27(38-25)36-17-12-10-16(11-13-17)35-22-21(23(39)24(22)40)34-15-6-2-3-7-15/h4-5,8-15,34-35H,2-3,6-7H2,1H3,(H,32,41)(H2,33,36,37,38).

What are the key properties of 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 565.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 177474003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).