(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C28H35N7O3 — CID 71217526

About (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 71217526) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• PubChem CID: 71217526
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• SMILES: CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(C(C)C)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C28H35N7O3/c1-6-20-17-30-27(33(7-2)8-3)32-24(20)31-22(26(36)37)16-19-11-13-21(14-12-19)35-25-23(10-9-15-29-25)34(18(4)5)28(35)38/h9-15,17-18,22H,6-8,16H2,1-5H3,(H,36,37)(H,30,31,32)/t22-/m0/s1
• InChIKey: UVEKWSATMFYBMO-QFIPXVFZSA-N
• XLogP: 4.07
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 71217526) is (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(C(C)C)c3cccnc32)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The InChIKey is UVEKWSATMFYBMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-6-20-17-30-27(33(7-2)8-3)32-24(20)31-22(26(36)37)16-19-11-13-21(14-12-19)35-25-23(10-9-15-29-25)34(18(4)5)28(35)38/h9-15,17-18,22H,6-8,16H2,1-5H3,(H,36,37)(H,30,31,32)/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-[4-(2-oxo-1-propan-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 71217526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).