N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

C29H31F3N8O2 — CID 24742960

About N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 24742960) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 24742960
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• SMILES: CNc1cc(-c2cncnc2Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3OCCCN(C)C)ccc2C)ncn1
• InChI: InChI=1S/C29H31F3N8O2/c1-18-6-7-19(12-22(18)38-27-21(15-34-16-37-27)23-14-26(33-2)36-17-35-23)28(41)39-24-13-20(29(30,31)32)8-9-25(24)42-11-5-10-40(3)4/h6-9,12-17H,5,10-11H2,1-4H3,(H,39,41)(H,33,35,36)(H,34,37,38)
• InChIKey: YFKZBEGLYFQAFU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (CID 24742960) is N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is CNc1cc(-c2cncnc2Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3OCCCN(C)C)ccc2C)ncn1.

What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The InChIKey is YFKZBEGLYFQAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-18-6-7-19(12-22(18)38-27-21(15-34-16-37-27)23-14-26(33-2)36-17-35-23)28(41)39-24-13-20(29(30,31)32)8-9-25(24)42-11-5-10-40(3)4/h6-9,12-17H,5,10-11H2,1-4H3,(H,39,41)(H,33,35,36)(H,34,37,38).

What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 580.62 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 24742960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).