tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine

C52H65ClN8O4 — CID 161015398

About tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine

tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine (PubChem CID 161015398) has the molecular formula C52H65ClN8O4 and a molecular weight of 901.60 g/mol. Its IUPAC name is tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine
• PubChem CID: 161015398
• Molecular Formula: C52H65ClN8O4
• Molecular Weight: 901.60 g/mol
• Exact Mass: 900.48
• IUPAC Name: tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine
• SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCCc2cc(-c3ccnc(Cl)c3)ccc21.Cn1cc(N)cn1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)ccn2)cn1
• InChI: InChI=1S/C26H32N4O2.C22H26ClNO2.C4H7N3/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;1-22(2,3)26-21(25)14-18-7-5-4-6-17-12-15(8-9-19(17)18)16-10-11-24-20(23)13-16;1-7-3-4(5)2-6-7/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29);8-13,18H,4-7,14H2,1-3H3;2-3H,5H2,1H3/t21-;18-;/m00./s1
• InChIKey: TXQRNAREZPZNAC-SVMNOAKXSA-N
• XLogP: 11.71
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.60
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine?

The IUPAC name of tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine (CID 161015398) is tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine.

What is the SMILES notation for tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine?

The canonical SMILES for tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine is CC(C)(C)OC(=O)C[C@@H]1CCCCc2cc(-c3ccnc(Cl)c3)ccc21.Cn1cc(N)cn1.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-chloro-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;1-methylpyrazol-4-amine?

The InChIKey is TXQRNAREZPZNAC-SVMNOAKXSA-N. The full InChI is InChI=1S/C26H32N4O2.C22H26ClNO2.C4H7N3/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;1-22(2,3)26-21(25)14-18-7-5-4-6-17-12-15(8-9-19(17)18)16-10-11-24-20(23)13-16;1-7-3-4(5)2-6-7/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29);8-13,18H,4-7,14H2,1-3H3;2-3H,5H2,1H3/t21-;18-;/m00./s1.

What are the key properties of tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine?

tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine has a molecular weight of 901.60 g/mol, XLogP of 11.71, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(5S)-2-(2-chloro-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;1-methylpyrazol-4-amine is sourced from PubChem (CID 161015398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).