2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C19H17Cl2F3N8O2S — CID 25159599

About 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159599) has the molecular formula C19H17Cl2F3N8O2S and a molecular weight of 549.37 g/mol. Its IUPAC name is 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159599
• Molecular Formula: C19H17Cl2F3N8O2S
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.05
• IUPAC Name: 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc(NCCN)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C19H17Cl2F3N8O2S/c1-8(31-17(34)14-13(21)15(26-3-2-25)30-7-29-14)18-28-6-11(35-18)16(33)32-12-4-9(19(22,23)24)10(20)5-27-12/h4-8H,2-3,25H2,1H3,(H,31,34)(H,26,29,30)(H,27,32,33)
• InChIKey: OBUJOGDJFILVKF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 147.81 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	549.37
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159599) is 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

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

What is the InChIKey of 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is OBUJOGDJFILVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N8O2S/c1-8(31-17(34)14-13(21)15(26-3-2-25)30-7-29-14)18-28-6-11(35-18)16(33)32-12-4-9(19(22,23)24)10(20)5-27-12/h4-8H,2-3,25H2,1H3,(H,31,34)(H,26,29,30)(H,27,32,33).

What are the key properties of 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 549.37 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-(2-aminoethylamino)-5-chloropyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).