tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C23H34F2N4O4 — CID 166141714

About tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 166141714) has the molecular formula C23H34F2N4O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 166141714
• Molecular Formula: C23H34F2N4O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.25
• IUPAC Name: tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@@H]1CCCCCN1c1nc(OC[C@]2(CO)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C23H34F2N4O4/c1-15-8-6-5-7-9-29(15)18-16-10-28(20(31)33-21(2,3)4)11-17(16)26-19(27-18)32-14-22(13-30)12-23(22,24)25/h15,30H,5-14H2,1-4H3/t15-,22-/m1/s1
• InChIKey: DZLQPUOYOSEDGO-IVZQSRNASA-N
• XLogP: 3.89
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 166141714) is tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@@H]1CCCCCN1c1nc(OC[C@]2(CO)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is DZLQPUOYOSEDGO-IVZQSRNASA-N. The full InChI is InChI=1S/C23H34F2N4O4/c1-15-8-6-5-7-9-29(15)18-16-10-28(20(31)33-21(2,3)4)11-17(16)26-19(27-18)32-14-22(13-30)12-23(22,24)25/h15,30H,5-14H2,1-4H3/t15-,22-/m1/s1.

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

tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166141714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).