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

C25H27ClF3N7O2S — CID 146716983

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 146716983) has the molecular formula C25H27ClF3N7O2S and a molecular weight of 582.05 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 146716983
• Molecular Formula: C25H27ClF3N7O2S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(NCCC2CCCN2C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H27ClF3N7O2S/c1-14(8-19(37)18-10-21(34-13-33-18)30-6-5-15-4-3-7-36(15)2)24-32-12-20(39-24)23(38)35-22-9-16(25(27,28)29)17(26)11-31-22/h9-15H,3-8H2,1-2H3,(H,30,33,34)(H,31,35,38)
• InChIKey: RDZCWTZDPOFDCH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 146716983) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(NCCC2CCCN2C)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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is RDZCWTZDPOFDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2S/c1-14(8-19(37)18-10-21(34-13-33-18)30-6-5-15-4-3-7-36(15)2)24-32-12-20(39-24)23(38)35-22-9-16(25(27,28)29)17(26)11-31-22/h9-15H,3-8H2,1-2H3,(H,30,33,34)(H,31,35,38).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 5.53, 10 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146716983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).