tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H28FN5O3 — CID 59239169

About tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239169) 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-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59239169
• Molecular Formula: C22H28FN5O3
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.22
• IUPAC Name: tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(N)c(F)c3)nc2N2CCOCC2)C1
• InChI: InChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-7-6-15-18(13-28)25-19(14-4-5-17(24)16(23)12-14)26-20(15)27-8-10-30-11-9-27/h4-5,12H,6-11,13,24H2,1-3H3
• InChIKey: BCJHTUCZFJPUPN-UHFFFAOYSA-N
• XLogP: 2.99
• 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	2.99
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-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239169) is tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(N)c(F)c3)nc2N2CCOCC2)C1.

What is the InChIKey of tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is BCJHTUCZFJPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2,3)31-21(29)28-7-6-15-18(13-28)25-19(14-4-5-17(24)16(23)12-14)26-20(15)27-8-10-30-11-9-27/h4-5,12H,6-11,13,24H2,1-3H3.

What are the key properties of tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.99, 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-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).