tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H28N6O4 — CID 145440402

About tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 145440402) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 145440402
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: C[C@H]1Cn2ncc(N3C(=O)C[C@H](Oc4ncccn4)[C@@H]3C)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28N6O4/c1-13-11-26-16(12-25(13)20(29)31-21(3,4)5)15(10-24-26)27-14(2)17(9-18(27)28)30-19-22-7-6-8-23-19/h6-8,10,13-14,17H,9,11-12H2,1-5H3/t13-,14-,17-/m0/s1
• InChIKey: QVEAVERVKCQULB-ZQIUZPCESA-N
• XLogP: 2.39
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 145440402) is tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3C(=O)C[C@H](Oc4ncccn4)[C@@H]3C)c2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is QVEAVERVKCQULB-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H28N6O4/c1-13-11-26-16(12-25(13)20(29)31-21(3,4)5)15(10-24-26)27-14(2)17(9-18(27)28)30-19-22-7-6-8-23-19/h6-8,10,13-14,17H,9,11-12H2,1-5H3/t13-,14-,17-/m0/s1.

What are the key properties of tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-[(2S,3S)-2-methyl-5-oxo-3-pyrimidin-2-yloxypyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 145440402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).