2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C28H30F3N7O3 — CID 90390458

About 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 90390458) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
• PubChem CID: 90390458
• Molecular Formula: C28H30F3N7O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
• SMILES: CN1CCN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3nc(NC4CCNC4=O)cc(C(N)=O)n3)cc2)CC1
• InChI: InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-18-14-19(28(29,30)31)4-7-23(18)41-20-5-2-17(3-6-20)26-35-22(25(32)39)15-24(36-26)34-21-8-9-33-27(21)40/h2-7,14-15,21H,8-13,16H2,1H3,(H2,32,39)(H,33,40)(H,34,35,36)
• InChIKey: RYEUNYKRWMORLG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?

The IUPAC name of 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 90390458) is 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is CN1CCN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3nc(NC4CCNC4=O)cc(C(N)=O)n3)cc2)CC1.

What is the InChIKey of 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?

The InChIKey is RYEUNYKRWMORLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-18-14-19(28(29,30)31)4-7-23(18)41-20-5-2-17(3-6-20)26-35-22(25(32)39)15-24(36-26)34-21-8-9-33-27(21)40/h2-7,14-15,21H,8-13,16H2,1H3,(H2,32,39)(H,33,40)(H,34,35,36).

What are the key properties of 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?

2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).