1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen

C25H30F2N6OS — CID 157163272

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen (PubChem CID 157163272) has the molecular formula C25H30F2N6OS and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen
• PubChem CID: 157163272
• Molecular Formula: C25H30F2N6OS
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3F)n2)n[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C25H26F2N6OS.2H2/c1-14-8-22(32-31-14)28-21-11-23(33-12-25(27,13-33)17-5-6-17)30-24(29-21)35-20-7-2-15(9-18(20)26)10-19(34)16-3-4-16;;/h2,7-9,11,16-17H,3-6,10,12-13H2,1H3,(H2,28,29,30,31,32);2*1H
• InChIKey: AMPQHANTQKHWHF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen (CID 157163272) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3F)n2)n[nH]1.[H][H].[H][H].

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen?

The InChIKey is AMPQHANTQKHWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6OS.2H2/c1-14-8-22(32-31-14)28-21-11-23(33-12-25(27,13-33)17-5-6-17)30-24(29-21)35-20-7-2-15(9-18(20)26)10-19(34)16-3-4-16;;/h2,7-9,11,16-17H,3-6,10,12-13H2,1H3,(H2,28,29,30,31,32);2*1H.

What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen?

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen has a molecular weight of 500.62 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen is sourced from PubChem (CID 157163272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).