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

C28H34N8O5 — CID 11993010

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 11993010) has the molecular formula C28H34N8O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[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-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• PubChem CID: 11993010
• Molecular Formula: C28H34N8O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.27
• IUPAC Name: tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• SMILES: CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C28H34N8O5/c1-7-34(8-2)26-30-17-22(36(39)40)23(32-26)31-20(25(37)41-28(3,4)5)16-18-11-13-19(14-12-18)35-24-21(10-9-15-29-24)33(6)27(35)38/h9-15,17,20H,7-8,16H2,1-6H3,(H,30,31,32)/t20-/m0/s1
• InChIKey: WMOSWKWJQZKQDC-FQEVSTJZSA-N
• XLogP: 3.63
• TPSA: 150.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(1-methyl-2-oxoimidazo[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-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 11993010) is tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[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-(1-methyl-2-oxoimidazo[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-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)n(C)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-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The InChIKey is WMOSWKWJQZKQDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N8O5/c1-7-34(8-2)26-30-17-22(36(39)40)23(32-26)31-20(25(37)41-28(3,4)5)16-18-11-13-19(14-12-18)35-24-21(10-9-15-29-24)33(6)27(35)38/h9-15,17,20H,7-8,16H2,1-6H3,(H,30,31,32)/t20-/m0/s1.

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 562.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 11993010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).