N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide

C25H24FN7OS — CID 16719224

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide (PubChem CID 16719224) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 16719224
• Molecular Formula: C25H24FN7OS
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
• SMILES: Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4ccccc4F)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H24FN7OS/c1-16-14-22(31-30-16)27-21-15-23(33-12-5-13-33)29-25(28-21)35-18-10-8-17(9-11-18)32(2)24(34)19-6-3-4-7-20(19)26/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: HGPFGHLOZYGRGE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide (CID 16719224) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4ccccc4F)cc3)n2)n[nH]1.

What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?

The InChIKey is HGPFGHLOZYGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-16-14-22(31-30-16)27-21-15-23(33-12-5-13-33)29-25(28-21)35-18-10-8-17(9-11-18)32(2)24(34)19-6-3-4-7-20(19)26/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 489.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 16719224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).