tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate

C26H32N4O2 — CID 158282404

About tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate

tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (PubChem CID 158282404) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• PubChem CID: 158282404
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• SMILES: Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)ccn2)cn1
• InChI: InChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)15-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-27-24(14-19)29-22-16-28-30(4)17-22/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29)/t21-/m0/s1
• InChIKey: RAYHCUKSYHTOBH-NRFANRHFSA-N
• XLogP: 5.77
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The IUPAC name of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (CID 158282404) is tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The canonical SMILES for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)ccn2)cn1.

What is the InChIKey of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The InChIKey is RAYHCUKSYHTOBH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)15-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-27-24(14-19)29-22-16-28-30(4)17-22/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29)/t21-/m0/s1.

What are the key properties of tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate has a molecular weight of 432.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is sourced from PubChem (CID 158282404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).