3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

C26H31N7O5 — CID 123789532

About 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid

3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 123789532) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 123789532
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)(C)c1cc(C#N)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1
• InChI: InChI=1S/C26H31N7O5/c1-26(2,3)18-5-15(9-27)4-16(6-18)21(8-23(36)37)33-22(35)14-29-24(38)17-7-19(11-28-10-17)32-25-30-12-20(34)13-31-25/h4-7,10-11,20-21,34H,8,12-14H2,1-3H3,(H,29,38)(H,33,35)(H,36,37)(H2,30,31,32)
• InChIKey: IPJOZCPFNQUIKI-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 188.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 123789532) is 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is CC(C)(C)c1cc(C#N)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1.

What is the InChIKey of 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is IPJOZCPFNQUIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-26(2,3)18-5-15(9-27)4-16(6-18)21(8-23(36)37)33-22(35)14-29-24(38)17-7-19(11-28-10-17)32-25-30-12-20(34)13-31-25/h4-7,10-11,20-21,34H,8,12-14H2,1-3H3,(H,29,38)(H,33,35)(H,36,37)(H2,30,31,32).

What are the key properties of 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid?

3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 521.58 g/mol, XLogP of 1.04, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-tert-butyl-5-cyanophenyl)-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 123789532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).