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

C23H24ClF3N8O3S — CID 129090869

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

2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090869) has the molecular formula C23H24ClF3N8O3S and a molecular weight of 585.01 g/mol. Its IUPAC name is 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129090869
• Molecular Formula: C23H24ClF3N8O3S
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.13
• IUPAC Name: 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)N1CCN(c2cc(C(O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)CC1
• InChI: InChI=1S/C23H24ClF3N8O3S/c1-12(32-20(37)16-8-19(31-11-30-16)35-5-3-34(4-6-35)13(2)36)22-29-10-17(39-22)21(38)33-18-7-14(23(25,26)27)15(24)9-28-18/h7-12,20,32,37H,3-6H2,1-2H3,(H,28,33,38)
• InChIKey: NVJNWKHWDPRDFY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	3.26
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-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129090869) is 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(=O)N1CCN(c2cc(C(O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)CC1.

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

The InChIKey is NVJNWKHWDPRDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O3S/c1-12(32-20(37)16-8-19(31-11-30-16)35-5-3-34(4-6-35)13(2)36)22-29-10-17(39-22)21(38)33-18-7-14(23(25,26)27)15(24)9-28-18/h7-12,20,32,37H,3-6H2,1-2H3,(H,28,33,38).

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

2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 585.01 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[6-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).