1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H35F3N10O — CID 134564815

About 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 134564815) has the molecular formula C30H35F3N10O and a molecular weight of 608.67 g/mol. Its IUPAC name is 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 134564815
• Molecular Formula: C30H35F3N10O
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.29
• IUPAC Name: 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NCC6CNC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H35F3N10O/c1-41-7-9-43(10-8-41)18-21-3-5-23(12-24(21)30(31,32)33)37-29(44)39-27-13-26(42(2)40-27)20-4-6-25-22(11-20)17-36-28(38-25)35-16-19-14-34-15-19/h3-6,11-13,17,19,34H,7-10,14-16,18H2,1-2H3,(H,35,36,38)(H2,37,39,40,44)
• InChIKey: CRONHGMLALKWOE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 115.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 134564815) is 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NCC6CNC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is CRONHGMLALKWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O/c1-41-7-9-43(10-8-41)18-21-3-5-23(12-24(21)30(31,32)33)37-29(44)39-27-13-26(42(2)40-27)20-4-6-25-22(11-20)17-36-28(38-25)35-16-19-14-34-15-19/h3-6,11-13,17,19,34H,7-10,14-16,18H2,1-2H3,(H,35,36,38)(H2,37,39,40,44).

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

1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 608.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134564815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).