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

C25H31FN8O2 — CID 138551414

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 138551414) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 138551414
• Molecular Formula: C25H31FN8O2
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.26
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cnn(C)c2)CCN1C
• InChI: InChI=1S/C25H31FN8O2/c1-17-15-34(5-4-31(17)2)23-11-21(26)20(10-22(23)30-24(35)19-14-29-32(3)16-19)18-12-27-25(28-13-18)33-6-8-36-9-7-33/h10-14,16-17H,4-9,15H2,1-3H3,(H,30,35)/t17-/m0/s1
• InChIKey: FCMGRGPJJVKGQL-KRWDZBQOSA-N
• XLogP: 2.25
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	2.25
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]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide (CID 138551414) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-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]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cnn(C)c2)CCN1C.

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

The InChIKey is FCMGRGPJJVKGQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-17-15-34(5-4-31(17)2)23-11-21(26)20(10-22(23)30-24(35)19-14-29-32(3)16-19)18-12-27-25(28-13-18)33-6-8-36-9-7-33/h10-14,16-17H,4-9,15H2,1-3H3,(H,30,35)/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]-1-methylpyrazole-4-carboxamide?

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 2.25, 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138551414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).