4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid

C28H39N7O4 — CID 175874006

About 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid

4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid (PubChem CID 175874006) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
• PubChem CID: 175874006
• Molecular Formula: C28H39N7O4
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.31
• IUPAC Name: 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
• SMILES: CCc1cnn2c(NCc3ccc(OCCN(C)CC=CC(=O)O)nc3)cc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C28H39N7O4/c1-3-22-20-31-35-24(17-25(32-28(22)35)34-13-5-4-7-23(34)11-15-36)29-18-21-9-10-26(30-19-21)39-16-14-33(2)12-6-8-27(37)38/h6,8-10,17,19-20,23,29,36H,3-5,7,11-16,18H2,1-2H3,(H,37,38)/t23-/m0/s1
• InChIKey: WMTSOXXGVDRNNM-QHCPKHFHSA-N
• XLogP: 2.99
• TPSA: 128.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid?

The IUPAC name of 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid (CID 175874006) is 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid.

What is the SMILES notation for 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid?

The canonical SMILES for 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid is CCc1cnn2c(NCc3ccc(OCCN(C)CC=CC(=O)O)nc3)cc(N3CCCC[C@H]3CCO)nc12.

What is the InChIKey of 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid?

The InChIKey is WMTSOXXGVDRNNM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-3-22-20-31-35-24(17-25(32-28(22)35)34-13-5-4-7-23(34)11-15-36)29-18-21-9-10-26(30-19-21)39-16-14-33(2)12-6-8-27(37)38/h6,8-10,17,19-20,23,29,36H,3-5,7,11-16,18H2,1-2H3,(H,37,38)/t23-/m0/s1.

What are the key properties of 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid?

4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid has a molecular weight of 537.67 g/mol, XLogP of 2.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 175874006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).