1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C26H28F3N9O — CID 130386682

About 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 130386682) has the molecular formula C26H28F3N9O and a molecular weight of 539.57 g/mol. Its IUPAC name is 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 130386682
• Molecular Formula: C26H28F3N9O
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.24
• IUPAC Name: 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3nn(C)c4cc(-c5cnc(N)nc5)ccc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C26H28F3N9O/c1-36-7-9-38(10-8-36)15-17-3-5-19(12-21(17)26(27,28)29)33-25(39)34-23-20-6-4-16(11-22(20)37(2)35-23)18-13-31-24(30)32-14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H2,30,31,32)(H2,33,34,35,39)
• InChIKey: WYGBIDYMIJIZMQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 130386682) is 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3nn(C)c4cc(-c5cnc(N)nc5)ccc34)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is WYGBIDYMIJIZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O/c1-36-7-9-38(10-8-36)15-17-3-5-19(12-21(17)26(27,28)29)33-25(39)34-23-20-6-4-16(11-22(20)37(2)35-23)18-13-31-24(30)32-14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H2,30,31,32)(H2,33,34,35,39).

What are the key properties of 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 539.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130386682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).