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

C25H29ClF3N7O2S — CID 146965108

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 146965108) has the molecular formula C25H29ClF3N7O2S and a molecular weight of 584.07 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(diethylamino)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-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 146965108
• Molecular Formula: C25H29ClF3N7O2S
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CCN(CC)CCCNc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
• InChI: InChI=1S/C25H29ClF3N7O2S/c1-4-36(5-2)8-6-7-30-21-11-18(33-14-34-21)19(37)9-15(3)24-32-13-20(39-24)23(38)35-22-10-16(25(27,28)29)17(26)12-31-22/h10-15H,4-9H2,1-3H3,(H,30,33,34)(H,31,35,38)
• InChIKey: ALINLXJNYNZAFX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	5.77
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-[3-(diethylamino)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-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 146965108) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(diethylamino)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-(diethylamino)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-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CCN(CC)CCCNc1cc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.

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

The InChIKey is ALINLXJNYNZAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N7O2S/c1-4-36(5-2)8-6-7-30-21-11-18(33-14-34-21)19(37)9-15(3)24-32-13-20(39-24)23(38)35-22-10-16(25(27,28)29)17(26)12-31-22/h10-15H,4-9H2,1-3H3,(H,30,33,34)(H,31,35,38).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[3-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 584.07 g/mol, XLogP of 5.77, 13 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-[3-(diethylamino)propylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146965108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).