tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C25H39F2N5O3 — CID 167284402

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

tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 167284402) has the molecular formula C25H39F2N5O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 167284402
• Molecular Formula: C25H39F2N5O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.30
• IUPAC Name: tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@@H]1CCCCCN1c1nc(OC[C@]2(CN(C)C)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C25H39F2N5O3/c1-17-10-8-7-9-11-32(17)20-18-12-31(22(33)35-23(2,3)4)13-19(18)28-21(29-20)34-16-24(15-30(5)6)14-25(24,26)27/h17H,7-16H2,1-6H3/t17-,24-/m1/s1
• InChIKey: OQYRRUXXKUILGB-MZNJEOGPSA-N
• XLogP: 4.46
• 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	495.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 167284402) is tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]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)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

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

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

The InChIKey is OQYRRUXXKUILGB-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H39F2N5O3/c1-17-10-8-7-9-11-32(17)20-18-12-31(22(33)35-23(2,3)4)13-19(18)28-21(29-20)34-16-24(15-30(5)6)14-25(24,26)27/h17H,7-16H2,1-6H3/t17-,24-/m1/s1.

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

tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167284402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).