2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C91H92Cl4F12N28O8S4 — CID 158243081

About 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 158243081) has the molecular formula C91H92Cl4F12N28O8S4 and a molecular weight of 2203.98 g/mol. Its IUPAC name is 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 158243081
• Molecular Formula: C91H92Cl4F12N28O8S4
• Molecular Weight: 2203.98 g/mol
• Exact Mass: 2200.51
• IUPAC Name: 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(N2CC[C@@H](CN)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCCCN)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H25ClF3N7O2S.2C23H23ClF3N7O2S.C21H21ClF3N7O2S/c1-13(6-18(36)17-8-20(34-12-33-17)30-9-14-2-4-29-5-3-14)23-32-11-19(38-23)22(37)35-21-7-15(24(26,27)28)16(25)10-31-21;1-12(6-17(35)16-8-20(32-11-31-16)33-13-2-4-28-5-3-13)22-30-10-18(37-22)21(36)34-19-7-14(23(25,26)27)15(24)9-29-19;1-12(4-17(35)16-6-20(32-11-31-16)34-3-2-13(7-28)10-34)22-30-9-18(37-22)21(36)33-19-5-14(23(25,26)27)15(24)8-29-19;1-11(5-15(33)14-7-17(31-10-30-14)27-4-2-3-26)20-29-9-16(35-20)19(34)32-18-6-12(21(23,24)25)13(22)8-28-18/h7-8,10-14,29H,2-6,9H2,1H3,(H,30,33,34)(H,31,35,37);7-13,28H,2-6H2,1H3,(H,29,34,36)(H,31,32,33);5-6,8-9,11-13H,2-4,7,10,28H2,1H3,(H,29,33,36);6-11H,2-5,26H2,1H3,(H,27,30,31)(H,28,32,34)/t;;12?,13-;/m..0./s1
• InChIKey: GFUFBWRFKOKDGB-UCRMQITQSA-N
• XLogP: 18.64
• TPSA: 506.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.98
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 158243081) is 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(N2CC[C@@H](CN)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCCCN)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is GFUFBWRFKOKDGB-UCRMQITQSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2S.2C23H23ClF3N7O2S.C21H21ClF3N7O2S/c1-13(6-18(36)17-8-20(34-12-33-17)30-9-14-2-4-29-5-3-14)23-32-11-19(38-23)22(37)35-21-7-15(24(26,27)28)16(25)10-31-21;1-12(6-17(35)16-8-20(32-11-31-16)33-13-2-4-28-5-3-13)22-30-10-18(37-22)21(36)34-19-7-14(23(25,26)27)15(24)9-29-19;1-12(4-17(35)16-6-20(32-11-31-16)34-3-2-13(7-28)10-34)22-30-9-18(37-22)21(36)33-19-5-14(23(25,26)27)15(24)8-29-19;1-11(5-15(33)14-7-17(31-10-30-14)27-4-2-3-26)20-29-9-16(35-20)19(34)32-18-6-12(21(23,24)25)13(22)8-28-18/h7-8,10-14,29H,2-6,9H2,1H3,(H,30,33,34)(H,31,35,37);7-13,28H,2-6H2,1H3,(H,29,34,36)(H,31,32,33);5-6,8-9,11-13H,2-4,7,10,28H2,1H3,(H,29,33,36);6-11H,2-5,26H2,1H3,(H,27,30,31)(H,28,32,34)/t;;12?,13-;/m..0./s1.

What are the key properties of 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 2203.98 g/mol, XLogP of 18.64, 35 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(piperidin-4-ylmethylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158243081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).