1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

C27H36N8O2S — CID 152952062

About 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (PubChem CID 152952062) has the molecular formula C27H36N8O2S and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• PubChem CID: 152952062
• Molecular Formula: C27H36N8O2S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• SMILES: CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN4CCOCC4)CC3)n2)cc1
• InChI: InChI=1S/C27H36N8O2S/c1-20-17-25(32-31-20)28-24-19-26(30-27(29-24)38-23-5-3-22(4-6-23)18-21(2)36)35-11-9-33(10-12-35)7-8-34-13-15-37-16-14-34/h3-6,17,19H,7-16,18H2,1-2H3,(H2,28,29,30,31,32)
• InChIKey: UOWYQAXMRYCXCU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (CID 152952062) is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

What is the SMILES notation for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The canonical SMILES for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN4CCOCC4)CC3)n2)cc1.

What is the InChIKey of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The InChIKey is UOWYQAXMRYCXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S/c1-20-17-25(32-31-20)28-24-19-26(30-27(29-24)38-23-5-3-22(4-6-23)18-21(2)36)35-11-9-33(10-12-35)7-8-34-13-15-37-16-14-34/h3-6,17,19H,7-16,18H2,1-2H3,(H2,28,29,30,31,32).

What are the key properties of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one has a molecular weight of 536.71 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is sourced from PubChem (CID 152952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).