1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone

C26H32N6O3S — CID 159626260

About 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 159626260) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone
• PubChem CID: 159626260
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CCCC3)cc2)nc1N1CCOCC1
• InChI: InChI=1S/C26H32N6O3S/c1-17-15-22(31-30-17)27-24-23(34-2)25(32-11-13-35-14-12-32)29-26(28-24)36-20-9-7-18(8-10-20)16-21(33)19-5-3-4-6-19/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: MONKRJSCJIHIJE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone?

The IUPAC name of 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone (CID 159626260) is 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone.

What is the SMILES notation for 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone?

The canonical SMILES for 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CCCC3)cc2)nc1N1CCOCC1.

What is the InChIKey of 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone?

The InChIKey is MONKRJSCJIHIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-17-15-22(31-30-17)27-24-23(34-2)25(32-11-13-35-14-12-32)29-26(28-24)36-20-9-7-18(8-10-20)16-21(33)19-5-3-4-6-19/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone?

1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 508.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 159626260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).