tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C22H30ClFN6O3 — CID 155232919

About tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155232919) has the molecular formula C22H30ClFN6O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155232919
• Molecular Formula: C22H30ClFN6O3
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.21
• IUPAC Name: tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2n1
• InChI: InChI=1S/C22H30ClFN6O3/c1-22(2,3)33-21(31)30-10-8-29(9-11-30)19-15-12-25-18(23)16(24)17(15)26-20(27-19)32-13-14-6-5-7-28(14)4/h12,14H,5-11,13H2,1-4H3/t14-/m1/s1
• InChIKey: DITPUCOUBNMFJV-CQSZACIVSA-N
• XLogP: 3.35
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155232919) is tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(Cl)c(F)c2n1.

What is the InChIKey of tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is DITPUCOUBNMFJV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30ClFN6O3/c1-22(2,3)33-21(31)30-10-8-29(9-11-30)19-15-12-25-18(23)16(24)17(15)26-20(27-19)32-13-14-6-5-7-28(14)4/h12,14H,5-11,13H2,1-4H3/t14-/m1/s1.

What are the key properties of tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 480.97 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155232919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).