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

C23H24F2N8O — CID 78427559

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 78427559) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 78427559
• Molecular Formula: C23H24F2N8O
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C23H24F2N8O/c1-3-4-14-10-19(32-31-14)28-18-12-20(33-7-5-26-6-8-33)30-23(29-18)34-17-11-16(24)22-15(21(17)25)9-13(2)27-22/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,28,29,30,31,32)/b4-3+
• InChIKey: YLJDJPWSYCBVDH-ONEGZZNKSA-N
• XLogP: 4.25
• TPSA: 106.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
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]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 78427559) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCNCC3)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]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is YLJDJPWSYCBVDH-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-3-4-14-10-19(32-31-14)28-18-12-20(33-7-5-26-6-8-33)30-23(29-18)34-17-11-16(24)22-15(21(17)25)9-13(2)27-22/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,28,29,30,31,32)/b4-3+.

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 466.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 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]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 78427559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).