4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine

C44H47F2N16O2+ — CID 123632068

About 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine

4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine (PubChem CID 123632068) has the molecular formula C44H47F2N16O2+ and a molecular weight of 869.97 g/mol. Its IUPAC name is 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine.

Molecular Properties

• Compound Name: 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine
• PubChem CID: 123632068
• Molecular Formula: C44H47F2N16O2+
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.40
• IUPAC Name: 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4NC([n+]5c(Oc6cnc(C)nc6)nc(N6CCCC(N)C6)c6c7cc(F)cc(NC)c7[nH]c65)CC4(C)C3)c12
• InChI: InChI=1S/C44H46F2N16O2/c1-21-50-14-26(15-51-21)63-42-57-38-34(28-9-23(45)11-30(48-4)36(28)55-38)39(58-42)61-19-32-44(3,20-61)13-33(54-32)62-41-35(29-10-24(46)12-31(49-5)37(29)56-41)40(60-8-6-7-25(47)18-60)59-43(62)64-27-16-52-22(2)53-17-27/h9-12,14-17,25,32-33,48-49,54H,6-8,13,18-20,47H2,1-5H3,(H,55,57,58)/p+1
• InChIKey: MGSFNYVZWKYMEE-UHFFFAOYSA-O
• XLogP: 5.89
• TPSA: 212.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine?

The IUPAC name of 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine (CID 123632068) is 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine.

What is the SMILES notation for 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine?

The canonical SMILES for 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4NC([n+]5c(Oc6cnc(C)nc6)nc(N6CCCC(N)C6)c6c7cc(F)cc(NC)c7[nH]c65)CC4(C)C3)c12.

What is the InChIKey of 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine?

The InChIKey is MGSFNYVZWKYMEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H46F2N16O2/c1-21-50-14-26(15-51-21)63-42-57-38-34(28-9-23(45)11-30(48-4)36(28)55-38)39(58-42)61-19-32-44(3,20-61)13-33(54-32)62-41-35(29-10-24(46)12-31(49-5)37(29)56-41)40(60-8-6-7-25(47)18-60)59-43(62)64-27-16-52-22(2)53-17-27/h9-12,14-17,25,32-33,48-49,54H,6-8,13,18-20,47H2,1-5H3,(H,55,57,58)/p+1.

What are the key properties of 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine?

4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine has a molecular weight of 869.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopiperidin-1-yl)-6-fluoro-1-[5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-1-ium-8-amine is sourced from PubChem (CID 123632068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).