tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine

C25H41F2N5O3 — CID 166141783

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

tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine (PubChem CID 166141783) has the molecular formula C25H41F2N5O3 and a molecular weight of 497.63 g/mol. Its IUPAC name is tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine
• PubChem CID: 166141783
• Molecular Formula: C25H41F2N5O3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.32
• IUPAC Name: tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine
• SMILES: CN(C)CC1CC1(F)F.COc1nc2c(c(N3CCCCCC3C)n1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C19H30N4O3.C6H11F2N/c1-13-9-7-6-8-10-23(13)16-14-11-22(18(24)26-19(2,3)4)12-15(14)20-17(21-16)25-5;1-9(2)4-5-3-6(5,7)8/h13H,6-12H2,1-5H3;5H,3-4H2,1-2H3
• InChIKey: AKMPXIFXRKAXNI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine (CID 166141783) is tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine.

What is the SMILES notation for tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine?

The canonical SMILES for tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine is CN(C)CC1CC1(F)F.COc1nc2c(c(N3CCCCCC3C)n1)CN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is AKMPXIFXRKAXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.C6H11F2N/c1-13-9-7-6-8-10-23(13)16-14-11-22(18(24)26-19(2,3)4)12-15(14)20-17(21-16)25-5;1-9(2)4-5-3-6(5,7)8/h13H,6-12H2,1-5H3;5H,3-4H2,1-2H3.

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

tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine has a molecular weight of 497.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methoxy-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;1-(2,2-difluorocyclopropyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 166141783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).