6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C26H27F3N6O3 — CID 90390691

About 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 90390691) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 90390691
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: NCC(C=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
• InChI: InChI=1S/C26H27F3N6O3/c27-26(28,29)18-5-8-22(17(11-18)14-35-9-1-2-10-35)38-20-6-3-16(4-7-20)25-33-21(24(31)37)12-23(34-25)32-19(13-30)15-36/h3-8,11-12,15,19H,1-2,9-10,13-14,30H2,(H2,31,37)(H,32,33,34)
• InChIKey: LYZHJVLHCLVVNV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 136.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 90390691) is 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NCC(C=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1.

What is the InChIKey of 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is LYZHJVLHCLVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)18-5-8-22(17(11-18)14-35-9-1-2-10-35)38-20-6-3-16(4-7-20)25-33-21(24(31)37)12-23(34-25)32-19(13-30)15-36/h3-8,11-12,15,19H,1-2,9-10,13-14,30H2,(H2,31,37)(H,32,33,34).

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

6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).