N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide

C26H24FN9OS2 — CID 123743278

About N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide

N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide (PubChem CID 123743278) has the molecular formula C26H24FN9OS2 and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide
• PubChem CID: 123743278
• Molecular Formula: C26H24FN9OS2
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide
• SMILES: CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(NC(=O)Cc4cccnc4F)cc3)n2)CC1
• InChI: InChI=1S/C26H24FN9OS2/c1-35-9-11-36(12-10-35)22-14-21(32-25-30-16-20(15-28)39-25)33-26(34-22)38-19-6-4-18(5-7-19)31-23(37)13-17-3-2-8-29-24(17)27/h2-8,14,16H,9-13H2,1H3,(H,31,37)(H,30,32,33,34)
• InChIKey: XXJYUMVFOBGXPH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide?

The IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide (CID 123743278) is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide.

What is the SMILES notation for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide?

The canonical SMILES for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(NC(=O)Cc4cccnc4F)cc3)n2)CC1.

What is the InChIKey of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide?

The InChIKey is XXJYUMVFOBGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9OS2/c1-35-9-11-36(12-10-35)22-14-21(32-25-30-16-20(15-28)39-25)33-26(34-22)38-19-6-4-18(5-7-19)31-23(37)13-17-3-2-8-29-24(17)27/h2-8,14,16H,9-13H2,1H3,(H,31,37)(H,30,32,33,34).

What are the key properties of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide?

N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide has a molecular weight of 561.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-2-(2-fluoro-3-pyridinyl)acetamide is sourced from PubChem (CID 123743278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).