5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid

C30H38FN7O5 — CID 118340269

About 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid

5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 118340269) has the molecular formula C30H38FN7O5 and a molecular weight of 595.68 g/mol. Its IUPAC name is 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid
• PubChem CID: 118340269
• Molecular Formula: C30H38FN7O5
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.29
• IUPAC Name: 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid
• SMILES: Cc1ncc(C(=O)O)c(C)c1Oc1nc(NCCCCCCN)c2c(n1)[nH]c1c(N(C)C(=O)OC(C)(C)C)cc(F)cc12
• InChI: InChI=1S/C30H38FN7O5/c1-16-20(27(39)40)15-34-17(2)24(16)42-28-36-25(33-12-10-8-7-9-11-32)22-19-13-18(31)14-21(23(19)35-26(22)37-28)38(6)29(41)43-30(3,4)5/h13-15H,7-12,32H2,1-6H3,(H,39,40)(H2,33,35,36,37)
• InChIKey: OLILXQYOBGYRTG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid (CID 118340269) is 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid is Cc1ncc(C(=O)O)c(C)c1Oc1nc(NCCCCCCN)c2c(n1)[nH]c1c(N(C)C(=O)OC(C)(C)C)cc(F)cc12.

What is the InChIKey of 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid?

The InChIKey is OLILXQYOBGYRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O5/c1-16-20(27(39)40)15-34-17(2)24(16)42-28-36-25(33-12-10-8-7-9-11-32)22-19-13-18(31)14-21(23(19)35-26(22)37-28)38(6)29(41)43-30(3,4)5/h13-15H,7-12,32H2,1-6H3,(H,39,40)(H2,33,35,36,37).

What are the key properties of 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid?

5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 595.68 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 118340269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).