tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C26H40FN5O4 — CID 167284400

About tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 167284400) has the molecular formula C26H40FN5O4 and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 167284400
• Molecular Formula: C26H40FN5O4
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.31
• IUPAC Name: tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(OCC3(CN4CC[C@@H](F)C4)CC3)nc(N3CCC[C@@](C)(O)C3)c2C1
• InChI: InChI=1S/C26H40FN5O4/c1-24(2,3)36-23(33)32-13-19-20(14-32)28-22(29-21(19)31-10-5-7-25(4,34)15-31)35-17-26(8-9-26)16-30-11-6-18(27)12-30/h18,34H,5-17H2,1-4H3/t18-,25-/m1/s1
• InChIKey: JBHYMLCDTCLIAM-IQGLISFBSA-N
• XLogP: 3.28
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 167284400) is tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(OCC3(CN4CC[C@@H](F)C4)CC3)nc(N3CCC[C@@](C)(O)C3)c2C1.

What is the InChIKey of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is JBHYMLCDTCLIAM-IQGLISFBSA-N. The full InChI is InChI=1S/C26H40FN5O4/c1-24(2,3)36-23(33)32-13-19-20(14-32)28-22(29-21(19)31-10-5-7-25(4,34)15-31)35-17-26(8-9-26)16-30-11-6-18(27)12-30/h18,34H,5-17H2,1-4H3/t18-,25-/m1/s1.

What are the key properties of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167284400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).