N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen

C27H43N7O2S — CID 159668654

About N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen

N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen (PubChem CID 159668654) has the molecular formula C27H43N7O2S and a molecular weight of 529.76 g/mol. Its IUPAC name is N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
• PubChem CID: 159668654
• Molecular Formula: C27H43N7O2S
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.32
• IUPAC Name: N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
• SMILES: C.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCCC4)C3)n2)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H33N7O2S.CH4.3H2/c1-3-24(34)27-19-9-11-20(12-10-19)36-25-29-21(28-22-13-17(2)31-32-22)14-23(30-25)33-15-26(35,16-33)18-7-5-4-6-8-18;;;;/h9-14,18,35H,3-8,15-16H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);1H4;3*1H
• InChIKey: MTSVEOGOLDITDE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen?

The IUPAC name of N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen (CID 159668654) is N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen is C.CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C4CCCCC4)C3)n2)cc1.[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen?

The InChIKey is MTSVEOGOLDITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S.CH4.3H2/c1-3-24(34)27-19-9-11-20(12-10-19)36-25-29-21(28-22-13-17(2)31-32-22)14-23(30-25)33-15-26(35,16-33)18-7-5-4-6-8-18;;;;/h9-14,18,35H,3-8,15-16H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);1H4;3*1H.

What are the key properties of N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen?

N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen has a molecular weight of 529.76 g/mol, XLogP of 6.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen is sourced from PubChem (CID 159668654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).