ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid

C25H32FN8O5P — CID 144589989

About ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid

ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid (PubChem CID 144589989) has the molecular formula C25H32FN8O5P and a molecular weight of 574.55 g/mol. Its IUPAC name is ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid.

Molecular Properties

• Compound Name: ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid
• PubChem CID: 144589989
• Molecular Formula: C25H32FN8O5P
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.22
• IUPAC Name: ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid
• SMILES: CC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(NC(=O)OCOPO)CC3)c12
• InChI: InChI=1S/C23H26FN8O5P.C2H6/c1-12-26-9-15(10-27-12)37-22-30-20-18(16-7-13(24)8-17(25-2)19(16)29-20)21(31-22)32-5-3-14(4-6-32)28-23(33)35-11-36-38-34;1-2/h7-10,14,25,34,38H,3-6,11H2,1-2H3,(H,28,33)(H,29,30,31);1-2H3
• InChIKey: SIFXQZFZLFLGJM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 159.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid?

The IUPAC name of ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid (CID 144589989) is ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid.

What is the SMILES notation for ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid?

The canonical SMILES for ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid is CC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(NC(=O)OCOPO)CC3)c12.

What is the InChIKey of ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid?

The InChIKey is SIFXQZFZLFLGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN8O5P.C2H6/c1-12-26-9-15(10-27-12)37-22-30-20-18(16-7-13(24)8-17(25-2)19(16)29-20)21(31-22)32-5-3-14(4-6-32)28-23(33)35-11-36-38-34;1-2/h7-10,14,25,34,38H,3-6,11H2,1-2H3,(H,28,33)(H,29,30,31);1-2H3.

What are the key properties of ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid?

ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid has a molecular weight of 574.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid is sourced from PubChem (CID 144589989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).