1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H33F3N8O — CID 164776590

About 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 164776590) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 164776590
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1-c1cnn(-c2c(C)ccnc2N)c1
• InChI: InChI=1S/C30H33F3N8O/c1-19-8-9-35-28(34)27(19)41-18-22(16-36-41)25-7-6-23(14-20(25)2)37-29(42)38-24-5-4-21(26(15-24)30(31,32)33)17-40-12-10-39(3)11-13-40/h4-9,14-16,18H,10-13,17H2,1-3H3,(H2,34,35)(H2,37,38,42)
• InChIKey: FXERBLXVRPZDQR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 164776590) is 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1-c1cnn(-c2c(C)ccnc2N)c1.

What is the InChIKey of 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is FXERBLXVRPZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-19-8-9-35-28(34)27(19)41-18-22(16-36-41)25-7-6-23(14-20(25)2)37-29(42)38-24-5-4-21(26(15-24)30(31,32)33)17-40-12-10-39(3)11-13-40/h4-9,14-16,18H,10-13,17H2,1-3H3,(H2,34,35)(H2,37,38,42).

What are the key properties of 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 578.64 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-amino-4-methyl-3-pyridinyl)pyrazol-4-yl]-3-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164776590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).