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

C24H26ClF3N8O3S — CID 25160535

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160535) has the molecular formula C24H26ClF3N8O3S and a molecular weight of 599.04 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160535
• Molecular Formula: C24H26ClF3N8O3S
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(NCCCN2CCOCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H26ClF3N8O3S/c1-14(23-31-12-18(40-23)22(38)35-20-9-15(24(26,27)28)16(25)11-30-20)34-21(37)17-10-19(33-13-32-17)29-3-2-4-36-5-7-39-8-6-36/h9-14H,2-8H2,1H3,(H,34,37)(H,29,32,33)(H,30,35,38)
• InChIKey: NJJYVGQFNCBLIY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160535) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(NCCCN2CCOCC2)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-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is NJJYVGQFNCBLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N8O3S/c1-14(23-31-12-18(40-23)22(38)35-20-9-15(24(26,27)28)16(25)11-30-20)34-21(37)17-10-19(33-13-32-17)29-3-2-4-36-5-7-39-8-6-36/h9-14H,2-8H2,1H3,(H,34,37)(H,29,32,33)(H,30,35,38).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 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-[1-[[6-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).