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

C24H27ClF3N7O2S — CID 146977226

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 146977226) has the molecular formula C24H27ClF3N7O2S and a molecular weight of 570.04 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]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-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 146977226
• Molecular Formula: C24H27ClF3N7O2S
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(NCCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H27ClF3N7O2S/c1-14(8-18(36)17-10-20(33-13-32-17)29-6-4-5-7-35(2)3)23-31-12-19(38-23)22(37)34-21-9-15(24(26,27)28)16(25)11-30-21/h9-14H,4-8H2,1-3H3,(H,29,32,33)(H,30,34,37)
• InChIKey: ANPHWAQSWWSMJH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(dimethylamino)butylamino]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-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 146977226) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]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-[4-(dimethylamino)butylamino]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-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(NCCCCN(C)C)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-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is ANPHWAQSWWSMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N7O2S/c1-14(8-18(36)17-10-20(33-13-32-17)29-6-4-5-7-35(2)3)23-31-12-19(38-23)22(37)34-21-9-15(24(26,27)28)16(25)11-30-21/h9-14H,4-8H2,1-3H3,(H,29,32,33)(H,30,34,37).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 570.04 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[4-(dimethylamino)butylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146977226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).