1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

C27H29F3N8O — CID 130395182

About 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 130395182) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 130395182
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2cc(NC(=O)Nc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H29F3N8O/c1-36-5-7-38(8-6-36)16-17-9-21(27(28,29)30)13-22(10-17)33-26(39)34-25-14-23(37(2)35-25)19-4-3-18-12-24(31)32-15-20(18)11-19/h3-4,9-15H,5-8,16H2,1-2H3,(H2,31,32)(H2,33,34,35,39)
• InChIKey: YPKDZVGEIVNGPO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (CID 130395182) is 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2cc(NC(=O)Nc3cc(-c4ccc5cc(N)ncc5c4)n(C)n3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The InChIKey is YPKDZVGEIVNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-36-5-7-38(8-6-36)16-17-9-21(27(28,29)30)13-22(10-17)33-26(39)34-25-14-23(37(2)35-25)19-4-3-18-12-24(31)32-15-20(18)11-19/h3-4,9-15H,5-8,16H2,1-2H3,(H2,31,32)(H2,33,34,35,39).

What are the key properties of 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 538.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130395182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).