tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C22H28FN5O3 — CID 66679191

About tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66679191) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 66679191
• Molecular Formula: C22H28FN5O3
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.22
• IUPAC Name: tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(N)c(F)c2)nc2c1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C22H28FN5O3/c1-13-12-30-8-7-28(13)20-15-10-27(21(29)31-22(2,3)4)11-18(15)25-19(26-20)14-5-6-17(24)16(23)9-14/h5-6,9,13H,7-8,10-12,24H2,1-4H3/t13-/m0/s1
• InChIKey: LXTFVQMVOLPWJJ-ZDUSSCGKSA-N
• XLogP: 3.34
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66679191) is tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@H]1COCCN1c1nc(-c2ccc(N)c(F)c2)nc2c1CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is LXTFVQMVOLPWJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-13-12-30-8-7-28(13)20-15-10-27(21(29)31-22(2,3)4)11-18(15)25-19(26-20)14-5-6-17(24)16(23)9-14/h5-6,9,13H,7-8,10-12,24H2,1-4H3/t13-/m0/s1.

What are the key properties of tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66679191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).