2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C22H25Cl2F3N8O2S — CID 162600545

About 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 162600545) has the molecular formula C22H25Cl2F3N8O2S and a molecular weight of 593.46 g/mol. Its IUPAC name is 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 162600545
• Molecular Formula: C22H25Cl2F3N8O2S
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: COC(NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ncnc(NCCN(C)C)c1Cl
• InChI: InChI=1S/C22H25Cl2F3N8O2S/c1-11(33-20(37-4)17-16(24)18(32-10-31-17)28-5-6-35(2)3)21-30-9-14(38-21)19(36)34-15-7-12(22(25,26)27)13(23)8-29-15/h7-11,20,33H,5-6H2,1-4H3,(H,28,31,32)(H,29,34,36)
• InChIKey: ZAHRJQZSURUOJX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 162600545) is 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is COC(NC(C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1ncnc(NCCN(C)C)c1Cl.

What is the InChIKey of 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZAHRJQZSURUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F3N8O2S/c1-11(33-20(37-4)17-16(24)18(32-10-31-17)28-5-6-35(2)3)21-30-9-14(38-21)19(36)34-15-7-12(22(25,26)27)13(23)8-29-15/h7-11,20,33H,5-6H2,1-4H3,(H,28,31,32)(H,29,34,36).

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

2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 593.46 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162600545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).