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

C25H30FN7O2S — CID 138551545

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 138551545) 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]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 138551545
• 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]-2-methyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cs1
• InChI: InChI=1S/C25H30FN7O2S/c1-16-14-33(5-4-31(16)3)23-11-20(26)19(10-21(23)30-24(34)22-15-36-17(2)29-22)18-12-27-25(28-13-18)32-6-8-35-9-7-32/h10-13,15-16H,4-9,14H2,1-3H3,(H,30,34)/t16-/m0/s1
• InChIKey: YXOSTINZUJCQDD-INIZCTEOSA-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]-2-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 138551545) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-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]-2-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)cs1.

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

The InChIKey is YXOSTINZUJCQDD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-16-14-33(5-4-31(16)3)23-11-20(26)19(10-21(23)30-24(34)22-15-36-17(2)29-22)18-12-27-25(28-13-18)32-6-8-35-9-7-32/h10-13,15-16H,4-9,14H2,1-3H3,(H,30,34)/t16-/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]-2-methyl-1,3-thiazole-4-carboxamide?

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-2-methyl-1,3-thiazole-4-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]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).