tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate

C25H28N8O3 — CID 69028208

About tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate

tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate (PubChem CID 69028208) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate
• PubChem CID: 69028208
• Molecular Formula: C25H28N8O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.23
• IUPAC Name: tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate
• SMILES: Cc1cc(Nc2nccn2C(=O)OC(C)(C)C)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1
• InChI: InChI=1S/C25H28N8O3/c1-16-14-21(29-22-27-11-13-33(22)24(34)35-25(2,3)4)30-23(28-16)32-12-7-9-19(32)20-15-18(31-36-20)17-8-5-6-10-26-17/h5-6,8,10-11,13-15,19H,7,9,12H2,1-4H3,(H,27,28,29,30)/t19-/m0/s1
• InChIKey: RMFLTOJCALHRCN-IBGZPJMESA-N
• XLogP: 4.90
• TPSA: 124.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate (CID 69028208) is tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate is Cc1cc(Nc2nccn2C(=O)OC(C)(C)C)nc(N2CCC[C@H]2c2cc(-c3ccccn3)no2)n1.

What is the InChIKey of tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate?

The InChIKey is RMFLTOJCALHRCN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N8O3/c1-16-14-21(29-22-27-11-13-33(22)24(34)35-25(2,3)4)30-23(28-16)32-12-7-9-19(32)20-15-18(31-36-20)17-8-5-6-10-26-17/h5-6,8,10-11,13-15,19H,7,9,12H2,1-4H3,(H,27,28,29,30)/t19-/m0/s1.

What are the key properties of tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate?

tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]imidazole-1-carboxylate is sourced from PubChem (CID 69028208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).