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

C26H40FN5O3 — CID 166141796

About tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 166141796) has the molecular formula C26H40FN5O3 and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 166141796
• Molecular Formula: C26H40FN5O3
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.31
• IUPAC Name: tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@H]1CCCN(c2nc(OCC3(CN4CC[C@@H](F)C4)CC3)nc3c2CN(C(=O)OC(C)(C)C)C3)C1
• InChI: InChI=1S/C26H40FN5O3/c1-18-6-5-10-31(12-18)22-20-14-32(24(33)35-25(2,3)4)15-21(20)28-23(29-22)34-17-26(8-9-26)16-30-11-7-19(27)13-30/h18-19H,5-17H2,1-4H3/t18-,19+/m0/s1
• InChIKey: IBQTVCDQTDEBSR-RBUKOAKNSA-N
• XLogP: 4.17
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 166141796) is tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-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-[(3S)-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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@H]1CCCN(c2nc(OCC3(CN4CC[C@@H](F)C4)CC3)nc3c2CN(C(=O)OC(C)(C)C)C3)C1.

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

The InChIKey is IBQTVCDQTDEBSR-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H40FN5O3/c1-18-6-5-10-31(12-18)22-20-14-32(24(33)35-25(2,3)4)15-21(20)28-23(29-22)34-17-26(8-9-26)16-30-11-7-19(27)13-30/h18-19H,5-17H2,1-4H3/t18-,19+/m0/s1.

What are the key properties of tert-butyl 2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(3S)-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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(3S)-3-methylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166141796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).