tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C31H32N8O4 — CID 59459964

About tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 59459964) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• PubChem CID: 59459964
• Molecular Formula: C31H32N8O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• SMILES: CCN(C(=O)c1ccncc1)c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H32N8O4/c1-5-38(28(40)21-12-15-32-16-13-21)25-18-33-19-35-26(25)36-24(29(41)43-31(2,3)4)17-20-8-10-22(11-9-20)39-27-23(37-30(39)42)7-6-14-34-27/h6-16,18-19,24H,5,17H2,1-4H3,(H,37,42)(H,33,35,36)/t24-/m0/s1
• InChIKey: KJPZFAGUZHBQSD-DEOSSOPVSA-N
• XLogP: 3.93
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 59459964) is tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CCN(C(=O)c1ccncc1)c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The InChIKey is KJPZFAGUZHBQSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-5-38(28(40)21-12-15-32-16-13-21)25-18-33-19-35-26(25)36-24(29(41)43-31(2,3)4)17-20-8-10-22(11-9-20)39-27-23(37-30(39)42)7-6-14-34-27/h6-16,18-19,24H,5,17H2,1-4H3,(H,37,42)(H,33,35,36)/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 580.65 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 59459964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).