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

C20H27N7O3 — CID 121483969

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

tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 121483969) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 121483969
• Molecular Formula: C20H27N7O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.22
• IUPAC Name: tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: C[C@H]1Cn2ncc(N3CC(Nc4ncccn4)CC3=O)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27N7O3/c1-13-10-27-16(12-25(13)19(29)30-20(2,3)4)15(9-23-27)26-11-14(8-17(26)28)24-18-21-6-5-7-22-18/h5-7,9,13-14H,8,10-12H2,1-4H3,(H,21,22,24)/t13-,14?/m0/s1
• InChIKey: YNYDYMDNMRTPNN-LSLKUGRBSA-N
• XLogP: 2.03
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 121483969) is tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-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-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(Nc4ncccn4)CC3=O)c2CN1C(=O)OC(C)(C)C.

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

The InChIKey is YNYDYMDNMRTPNN-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-13-10-27-16(12-25(13)19(29)30-20(2,3)4)15(9-23-27)26-11-14(8-17(26)28)24-18-21-6-5-7-22-18/h5-7,9,13-14H,8,10-12H2,1-4H3,(H,21,22,24)/t13-,14?/m0/s1.

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

tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 121483969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).