tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C27H32N8O5 — CID 58812173

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 58812173) has the molecular formula C27H32N8O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-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-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• PubChem CID: 58812173
• Molecular Formula: C27H32N8O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• SMILES: CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H32N8O5/c1-6-33(7-2)25-29-16-21(35(38)39)22(32-25)30-20(24(36)40-27(3,4)5)15-17-10-12-18(13-11-17)34-23-19(31-26(34)37)9-8-14-28-23/h8-14,16,20H,6-7,15H2,1-5H3,(H,31,37)(H,29,30,32)/t20-/m0/s1
• InChIKey: YTPJGQYXWAPKGM-FQEVSTJZSA-N
• XLogP: 3.62
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-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-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 58812173) is tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-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-[[2-(diethylamino)-5-nitropyrimidin-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-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.

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

The InChIKey is YTPJGQYXWAPKGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N8O5/c1-6-33(7-2)25-29-16-21(35(38)39)22(32-25)30-20(24(36)40-27(3,4)5)15-17-10-12-18(13-11-17)34-23-19(31-26(34)37)9-8-14-28-23/h8-14,16,20H,6-7,15H2,1-5H3,(H,31,37)(H,29,30,32)/t20-/m0/s1.

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 548.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 58812173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).