N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C26H30ClF3N8O2S — CID 147013594

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 147013594) has the molecular formula C26H30ClF3N8O2S and a molecular weight of 611.09 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 147013594
• Molecular Formula: C26H30ClF3N8O2S
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(NCCCN2CCN(C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C26H30ClF3N8O2S/c1-16(25-33-14-21(41-25)24(40)36-23-11-17(26(28,29)30)18(27)13-32-23)10-20(39)19-12-22(35-15-34-19)31-4-3-5-38-8-6-37(2)7-9-38/h11-16H,3-10H2,1-2H3,(H,31,34,35)(H,32,36,40)
• InChIKey: AUIPYFQLSAOKER-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 147013594) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(NCCCN2CCN(C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is AUIPYFQLSAOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N8O2S/c1-16(25-33-14-21(41-25)24(40)36-23-11-17(26(28,29)30)18(27)13-32-23)10-20(39)19-12-22(35-15-34-19)31-4-3-5-38-8-6-37(2)7-9-38/h11-16H,3-10H2,1-2H3,(H,31,34,35)(H,32,36,40).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 611.09 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147013594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).