6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C42H55F6N13O4 — CID 90908288

About 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 90908288) has the molecular formula C42H55F6N13O4 and a molecular weight of 919.98 g/mol. Its IUPAC name is 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 90908288
• Molecular Formula: C42H55F6N13O4
• Molecular Weight: 919.98 g/mol
• Exact Mass: 919.44
• IUPAC Name: 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
• SMILES: C=NCNCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(CNc3cc(C(F)(F)F)cc(NCCCCC/N=C(/N)N=C)c3OC3CCNC3)ncn2)c1OC1CCNC1
• InChI: InChI=1S/C42H55F6N13O4/c1-50-24-54-11-7-4-8-36(62)60-33-18-27(42(46,47)48)19-34(38(33)65-30-10-15-53-23-30)61-39(63)35-20-28(58-25-59-35)21-57-32-17-26(41(43,44)45)16-31(37(32)64-29-9-14-52-22-29)55-12-5-3-6-13-56-40(49)51-2/h16-20,25,29-30,52-55,57H,1-15,21-24H2,(H2,49,56)(H,60,62)(H,61,63)
• InChIKey: IDLNHARMMCCJOQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 225.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.98
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 90908288) is 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is C=NCNCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(CNc3cc(C(F)(F)F)cc(NCCCCC/N=C(/N)N=C)c3OC3CCNC3)ncn2)c1OC1CCNC1.

What is the InChIKey of 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?

The InChIKey is IDLNHARMMCCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F6N13O4/c1-50-24-54-11-7-4-8-36(62)60-33-18-27(42(46,47)48)19-34(38(33)65-30-10-15-53-23-30)61-39(63)35-20-28(58-25-59-35)21-57-32-17-26(41(43,44)45)16-31(37(32)64-29-9-14-52-22-29)55-12-5-3-6-13-56-40(49)51-2/h16-20,25,29-30,52-55,57H,1-15,21-24H2,(H2,49,56)(H,60,62)(H,61,63).

What are the key properties of 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?

6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 919.98 g/mol, XLogP of 5.81, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90908288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).