1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C25H32N6O2S — CID 147066503

About 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 147066503) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• PubChem CID: 147066503
• Molecular Formula: C25H32N6O2S
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• SMILES: CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)nc1N(CC)CC
• InChI: InChI=1S/C25H32N6O2S/c1-5-31(6-2)24-22(33-7-3)23(26-21-14-16(4)29-30-21)27-25(28-24)34-19-12-8-17(9-13-19)15-20(32)18-10-11-18/h8-9,12-14,18H,5-7,10-11,15H2,1-4H3,(H2,26,27,28,29,30)
• InChIKey: BEEWPEXPQODXNZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 147066503) is 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)nc1N(CC)CC.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

The InChIKey is BEEWPEXPQODXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-5-31(6-2)24-22(33-7-3)23(26-21-14-16(4)29-30-21)27-25(28-24)34-19-12-8-17(9-13-19)15-20(32)18-10-11-18/h8-9,12-14,18H,5-7,10-11,15H2,1-4H3,(H2,26,27,28,29,30).

What are the key properties of 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?

1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 480.64 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(diethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 147066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).