tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate

C23H34Cl2FN5O3Si — CID 174032785

About tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate (PubChem CID 174032785) has the molecular formula C23H34Cl2FN5O3Si and a molecular weight of 546.55 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
• PubChem CID: 174032785
• Molecular Formula: C23H34Cl2FN5O3Si
• Molecular Weight: 546.55 g/mol
• Exact Mass: 545.18
• IUPAC Name: tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(O[Si](C)(C)C(C)(C)C)CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
• InChI: InChI=1S/C23H34Cl2FN5O3Si/c1-22(2,3)33-21(32)28-13-9-14(34-35(7,8)23(4,5)6)12-31(11-13)19-15-10-27-18(24)16(26)17(15)29-20(25)30-19/h10,13-14H,9,11-12H2,1-8H3,(H,28,32)/t13-,14?/m0/s1
• InChIKey: OBJVXEIUQZDFJD-LSLKUGRBSA-N
• XLogP: 5.96
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate (CID 174032785) is tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(O[Si](C)(C)C(C)(C)C)CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.

What is the InChIKey of tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate?

The InChIKey is OBJVXEIUQZDFJD-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H34Cl2FN5O3Si/c1-22(2,3)33-21(32)28-13-9-14(34-35(7,8)23(4,5)6)12-31(11-13)19-15-10-27-18(24)16(26)17(15)29-20(25)30-19/h10,13-14H,9,11-12H2,1-8H3,(H,28,32)/t13-,14?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 546.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 174032785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).