4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C43H56F6N12O6 — CID 90809618

About 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 90809618) has the molecular formula C43H56F6N12O6 and a molecular weight of 950.99 g/mol. Its IUPAC name is 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 90809618
• Molecular Formula: C43H56F6N12O6
• Molecular Weight: 950.99 g/mol
• Exact Mass: 950.43
• IUPAC Name: 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
• SMILES: [H]/N=C(\N)CCCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(C)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
• InChI: InChI=1S/C43H56F6N12O6/c1-24(50)55-13-7-6-10-37(63)59-30-17-26(43(47,48)49)19-32(39(30)67-28-12-15-54-22-28)61-41(65)34-20-33(56-23-57-34)40(64)60-31-18-25(42(44,45)46)16-29(38(31)66-27-11-14-53-21-27)58-36(62)9-5-3-2-4-8-35(51)52/h16-20,23-24,27-28,53-55H,2-15,21-22,50H2,1H3,(H3,51,52)(H,58,62)(H,59,63)(H,60,64)(H,61,65)
• InChIKey: GAEVHZLHYXYNPG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 272.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.99
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 90809618) is 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is [H]/N=C(\N)CCCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(C)N)c3OC3CCNC3)ncn2)c1OC1CCNC1.

What is the InChIKey of 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is GAEVHZLHYXYNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F6N12O6/c1-24(50)55-13-7-6-10-37(63)59-30-17-26(43(47,48)49)19-32(39(30)67-28-12-15-54-22-28)61-41(65)34-20-33(56-23-57-34)40(64)60-31-18-25(42(44,45)46)16-29(38(31)66-27-11-14-53-21-27)58-36(62)9-5-3-2-4-8-35(51)52/h16-20,23-24,27-28,53-55H,2-15,21-22,50H2,1H3,(H3,51,52)(H,58,62)(H,59,63)(H,60,64)(H,61,65).

What are the key properties of 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?

4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 950.99 g/mol, XLogP of 5.72, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 90809618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).