2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C27H26F2N8O — CID 90147234

About 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147234) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 90147234
• Molecular Formula: C27H26F2N8O
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C27H26F2N8O/c1-16-12-19-25(29)21(14-20(28)26(19)30-16)38-27-32-22(31-23-13-17(2)34-35-23)15-24(33-27)37-10-8-36(9-11-37)18-6-4-3-5-7-18/h3-7,12-15,30H,8-11H2,1-2H3,(H2,31,32,33,34,35)
• InChIKey: RZOOCROQKLJZMW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 90147234) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is RZOOCROQKLJZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-16-12-19-25(29)21(14-20(28)26(19)30-16)38-27-32-22(31-23-13-17(2)34-35-23)15-24(33-27)37-10-8-36(9-11-37)18-6-4-3-5-7-18/h3-7,12-15,30H,8-11H2,1-2H3,(H2,31,32,33,34,35).

What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 516.56 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).