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

C25H30FN7O2S — CID 138551529

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 138551529) has the molecular formula C25H30FN7O2S and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 138551529
• Molecular Formula: C25H30FN7O2S
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1csc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)n1
• InChI: InChI=1S/C25H30FN7O2S/c1-16-15-36-24(29-16)23(34)30-21-10-19(18-12-27-25(28-13-18)32-6-8-35-9-7-32)20(26)11-22(21)33-5-4-31(3)17(2)14-33/h10-13,15,17H,4-9,14H2,1-3H3,(H,30,34)/t17-/m0/s1
• InChIKey: GKEHOVGMOLDKIT-KRWDZBQOSA-N
• XLogP: 3.28
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 138551529) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)n1.

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

The InChIKey is GKEHOVGMOLDKIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-16-15-36-24(29-16)23(34)30-21-10-19(18-12-27-25(28-13-18)32-6-8-35-9-7-32)20(26)11-22(21)33-5-4-31(3)17(2)14-33/h10-13,15,17H,4-9,14H2,1-3H3,(H,30,34)/t17-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 138551529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).