2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide

C24H28FN5O4S — CID 167517678

About 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide

2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 167517678) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 167517678
• Molecular Formula: C24H28FN5O4S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
• SMILES: C=S(C)(=O)c1ccc(Nc2ncc(C(=O)N(C)CCO)c(N[C@H](CO)c3ccccc3)n2)cc1F
• InChI: InChI=1S/C24H28FN5O4S/c1-30(11-12-31)23(33)18-14-26-24(27-17-9-10-21(19(25)13-17)35(2,3)34)29-22(18)28-20(15-32)16-7-5-4-6-8-16/h4-10,13-14,20,31-32H,2,11-12,15H2,1,3H3,(H2,26,27,28,29)/t20-,35?/m1/s1
• InChIKey: FZIJQDCZEUXOTL-NKMPOUKQSA-N
• XLogP: 2.27
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?

The IUPAC name of 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide (CID 167517678) is 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide is C=S(C)(=O)c1ccc(Nc2ncc(C(=O)N(C)CCO)c(N[C@H](CO)c3ccccc3)n2)cc1F.

What is the InChIKey of 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?

The InChIKey is FZIJQDCZEUXOTL-NKMPOUKQSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-30(11-12-31)23(33)18-14-26-24(27-17-9-10-21(19(25)13-17)35(2,3)34)29-22(18)28-20(15-32)16-7-5-4-6-8-16/h4-10,13-14,20,31-32H,2,11-12,15H2,1,3H3,(H2,26,27,28,29)/t20-,35?/m1/s1.

What are the key properties of 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?

2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 167517678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).