2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C22H26F3N7O2S — CID 153258314

About 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 153258314) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 153258314
• Molecular Formula: C22H26F3N7O2S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(NC(=O)c2cnc(C(C)NC(O)c3ncnc(N)c3CN(C)C)s2)ccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3N7O2S/c1-11-7-13(5-6-15(11)22(23,24)25)31-19(33)16-8-27-21(35-16)12(2)30-20(34)17-14(9-32(3)4)18(26)29-10-28-17/h5-8,10,12,20,30,34H,9H2,1-4H3,(H,31,33)(H2,26,28,29)
• InChIKey: WUSDNTIGXILXGL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 153258314) is 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1cc(NC(=O)c2cnc(C(C)NC(O)c3ncnc(N)c3CN(C)C)s2)ccc1C(F)(F)F.

What is the InChIKey of 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WUSDNTIGXILXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c1-11-7-13(5-6-15(11)22(23,24)25)31-19(33)16-8-27-21(35-16)12(2)30-20(34)17-14(9-32(3)4)18(26)29-10-28-17/h5-8,10,12,20,30,34H,9H2,1-4H3,(H,31,33)(H2,26,28,29).

What are the key properties of 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153258314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).