[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid

C28H31F3N8O4 — CID 66669972

About [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid

[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid (PubChem CID 66669972) has the molecular formula C28H31F3N8O4 and a molecular weight of 600.60 g/mol. Its IUPAC name is [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 66669972
• Molecular Formula: C28H31F3N8O4
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.24
• IUPAC Name: [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NC(=O)O)ncn1
• InChI: InChI=1S/C28H31F3N8O4/c1-17-4-7-20(13-22(17)35-26(41)38(3)24-14-23(32-16-33-24)36-27(42)43)34-25(40)18-5-6-19(21(12-18)28(29,30)31)15-39-10-8-37(2)9-11-39/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,34,40)(H,35,41)(H,42,43)(H,32,33,36)
• InChIKey: HRRBFQPBXIQLFH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 143.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid (CID 66669972) is [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)N(C)c1cc(NC(=O)O)ncn1.

What is the InChIKey of [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid?

The InChIKey is HRRBFQPBXIQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O4/c1-17-4-7-20(13-22(17)35-26(41)38(3)24-14-23(32-16-33-24)36-27(42)43)34-25(40)18-5-6-19(21(12-18)28(29,30)31)15-39-10-8-37(2)9-11-39/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,34,40)(H,35,41)(H,42,43)(H,32,33,36).

What are the key properties of [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid?

[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid has a molecular weight of 600.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 66669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).