N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C26H29F4N7O2S — CID 138541660

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 138541660) has the molecular formula C26H29F4N7O2S and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 138541660
• Molecular Formula: C26H29F4N7O2S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2scnc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C26H29F4N7O2S/c1-15-12-37(13-16(2)35(15)3)21-9-19(27)18(17-10-31-25(32-11-17)36-4-6-39-7-5-36)8-20(21)34-24(38)22-23(26(28,29)30)33-14-40-22/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,34,38)/t15-,16+
• InChIKey: DLWWWOYTMSAGFU-IYBDPMFKSA-N
• XLogP: 4.38
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 138541660) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2scnc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is DLWWWOYTMSAGFU-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H29F4N7O2S/c1-15-12-37(13-16(2)35(15)3)21-9-19(27)18(17-10-31-25(32-11-17)36-4-6-39-7-5-36)8-20(21)34-24(38)22-23(26(28,29)30)33-14-40-22/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,34,38)/t15-,16+.

What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).