tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate

C18H25F2N5O3 — CID 174329564

About tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate (PubChem CID 174329564) has the molecular formula C18H25F2N5O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
• PubChem CID: 174329564
• Molecular Formula: C18H25F2N5O3
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.19
• IUPAC Name: tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
• SMILES: Cc1nc2c(c(NF)n1)CN(C(=O)C1(F)CCN(C(=O)OC(C)(C)C)CC1)C2
• InChI: InChI=1S/C18H25F2N5O3/c1-11-21-13-10-25(9-12(13)14(22-11)23-20)15(26)18(19)5-7-24(8-6-18)16(27)28-17(2,3)4/h5-10H2,1-4H3,(H,21,22,23)
• InChIKey: PBOUTTQMBJEMMT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate (CID 174329564) is tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate is Cc1nc2c(c(NF)n1)CN(C(=O)C1(F)CCN(C(=O)OC(C)(C)C)CC1)C2.

What is the InChIKey of tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate?

The InChIKey is PBOUTTQMBJEMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O3/c1-11-21-13-10-25(9-12(13)14(22-11)23-20)15(26)18(19)5-7-24(8-6-18)16(27)28-17(2,3)4/h5-10H2,1-4H3,(H,21,22,23).

What are the key properties of tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 174329564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).