(2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

C26H36N8O4S — CID 139463488

About (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463488) has the molecular formula C26H36N8O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139463488
• Molecular Formula: C26H36N8O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.26
• IUPAC Name: (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
• SMILES: CS(=O)(=O)CCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
• InChI: InChI=1S/C26H36N8O4S/c1-39(37,38)17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1
• InChIKey: CBABINZKYHSJHZ-QFIPXVFZSA-N
• XLogP: 2.04
• TPSA: 155.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid (CID 139463488) is (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is CS(=O)(=O)CCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O.

What is the InChIKey of (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?

The InChIKey is CBABINZKYHSJHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N8O4S/c1-39(37,38)17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1.

What are the key properties of (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid?

(2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 556.69 g/mol, XLogP of 2.04, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).