6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine

C28H34FN9O2 — CID 145145188

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine (PubChem CID 145145188) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine.

Molecular Properties

• Compound Name: 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine
• PubChem CID: 145145188
• Molecular Formula: C28H34FN9O2
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.28
• IUPAC Name: 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine
• SMILES: C1CNCCN1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3CN=O)ccc2[nH]1
• InChI: InChI=1S/C24H24FN7O2.C4H10N2/c1-15-12-18-20(30-15)6-7-21(22(18)25)34-24-19(13-29-33)23(27-14-28-24)31-16-2-4-17(5-3-16)32-10-8-26-9-11-32;1-2-6-4-3-5-1/h2-7,12,14,26,30H,8-11,13H2,1H3,(H,27,28,31);5-6H,1-4H2
• InChIKey: XKNKICADGZCITG-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 131.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine?

The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine (CID 145145188) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine.

What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine?

The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine is C1CNCCN1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3CN=O)ccc2[nH]1.

What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine?

The InChIKey is XKNKICADGZCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2.C4H10N2/c1-15-12-18-20(30-15)6-7-21(22(18)25)34-24-19(13-29-33)23(27-14-28-24)31-16-2-4-17(5-3-16)32-10-8-26-9-11-32;1-2-6-4-3-5-1/h2-7,12,14,26,30H,8-11,13H2,1H3,(H,27,28,31);5-6H,1-4H2.

What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine?

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine has a molecular weight of 547.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine is sourced from PubChem (CID 145145188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).