tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C31H34N6O2 — CID 68906014

About tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68906014) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 68906014
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C[C@H](Nc1cc(-c2nc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c3ccccc3n2)ccn1)c1ccccc1
• InChI: InChI=1S/C31H34N6O2/c1-20(21-10-6-5-7-11-21)33-27-16-22(14-15-32-27)28-34-26-13-9-8-12-25(26)29(35-28)36-18-24-17-23(36)19-37(24)30(38)39-31(2,3)4/h5-16,20,23-24H,17-19H2,1-4H3,(H,32,33)/t20-,23-,24-/m0/s1
• InChIKey: URXWTALPPDXDQA-OYDLWJJNSA-N
• XLogP: 6.06
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68906014) is tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C[C@H](Nc1cc(-c2nc(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)c3ccccc3n2)ccn1)c1ccccc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is URXWTALPPDXDQA-OYDLWJJNSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-20(21-10-6-5-7-11-21)33-27-16-22(14-15-32-27)28-34-26-13-9-8-12-25(26)29(35-28)36-18-24-17-23(36)19-37(24)30(38)39-31(2,3)4/h5-16,20,23-24H,17-19H2,1-4H3,(H,32,33)/t20-,23-,24-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).