4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C44H56F6N12O6 — CID 123896823

About 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 123896823) has the molecular formula C44H56F6N12O6 and a molecular weight of 963.00 g/mol. Its IUPAC name is 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 123896823
• Molecular Formula: C44H56F6N12O6
• Molecular Weight: 963.00 g/mol
• Exact Mass: 962.43
• IUPAC Name: 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
• SMILES: [H]/N=C(\N)CCCCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(\C)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
• InChI: InChI=1S/C44H56F6N12O6/c1-25(51)56-14-8-7-11-38(64)60-31-18-27(44(48,49)50)20-33(40(31)68-29-13-16-55-23-29)62-42(66)35-21-34(57-24-58-35)41(65)61-32-19-26(43(45,46)47)17-30(39(32)67-28-12-15-54-22-28)59-37(63)10-6-4-2-3-5-9-36(52)53/h17-21,24,28-29,54-55H,2-16,22-23H2,1H3,(H2,51,56)(H3,52,53)(H,59,63)(H,60,64)(H,61,65)(H,62,66)
• InChIKey: QLPUZVGHOKCBEB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 272.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 123896823) is 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is [H]/N=C(\N)CCCCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(\C)N)c3OC3CCNC3)ncn2)c1OC1CCNC1.

What is the InChIKey of 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is QLPUZVGHOKCBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F6N12O6/c1-25(51)56-14-8-7-11-38(64)60-31-18-27(44(48,49)50)20-33(40(31)68-29-13-16-55-23-29)62-42(66)35-21-34(57-24-58-35)41(65)61-32-19-26(43(45,46)47)17-30(39(32)67-28-12-15-54-22-28)59-37(63)10-6-4-2-3-5-9-36(52)53/h17-21,24,28-29,54-55H,2-16,22-23H2,1H3,(H2,51,56)(H3,52,53)(H,59,63)(H,60,64)(H,61,65)(H,62,66).

What are the key properties of 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 963.00 g/mol, XLogP of 6.59, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 123896823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).