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

C22H21Cl2F3N8O2S — CID 25159472

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

2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159472) has the molecular formula C22H21Cl2F3N8O2S and a molecular weight of 589.43 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159472
• Molecular Formula: C22H21Cl2F3N8O2S
• Molecular Weight: 589.43 g/mol
• Exact Mass: 588.08
• IUPAC Name: 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc(N2CCN(C)CC2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H21Cl2F3N8O2S/c1-11(32-20(37)17-16(24)18(31-10-30-17)35-5-3-34(2)4-6-35)21-29-9-14(38-21)19(36)33-15-7-12(22(25,26)27)13(23)8-28-15/h7-11H,3-6H2,1-2H3,(H,32,37)(H,28,33,36)
• InChIKey: XOICXSQUTMYVOL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159472) is 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]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-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(N2CCN(C)CC2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is XOICXSQUTMYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N8O2S/c1-11(32-20(37)17-16(24)18(31-10-30-17)35-5-3-34(2)4-6-35)21-29-9-14(38-21)19(36)33-15-7-12(22(25,26)27)13(23)8-28-15/h7-11H,3-6H2,1-2H3,(H,32,37)(H,28,33,36).

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

2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 589.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).