1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine

C58H77ClN12O2 — CID 159440009

About 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine

1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine (PubChem CID 159440009) has the molecular formula C58H77ClN12O2 and a molecular weight of 1009.79 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine
• PubChem CID: 159440009
• Molecular Formula: C58H77ClN12O2
• Molecular Weight: 1009.79 g/mol
• Exact Mass: 1008.60
• IUPAC Name: 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine
• SMILES: CC(C)(C)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.Cn1cc(N)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)N3CCC(C(C)(C)C)C3)n2)cn1
• InChI: InChI=1S/C29H38N6O.C25H32ClN3O.C4H7N3/c1-29(2,3)23-12-14-35(18-23)27(36)16-21-8-6-5-7-20-15-22(9-10-25(20)21)26-11-13-30-28(33-26)32-24-17-31-34(4)19-24;1-25(2,3)20-11-13-29(16-20)23(30)15-18-7-5-4-6-17-14-19(8-9-21(17)18)22-10-12-27-24(26)28-22;1-7-3-4(5)2-6-7/h9-11,13,15,17,19,21,23H,5-8,12,14,16,18H2,1-4H3,(H,30,32,33);8-10,12,14,18,20H,4-7,11,13,15-16H2,1-3H3;2-3H,5H2,1H3
• InChIKey: LSAYBIHSYICMGM-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 165.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.79
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine?

The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine (CID 159440009) is 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine.

What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine?

The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine is CC(C)(C)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.Cn1cc(N)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)N3CCC(C(C)(C)C)C3)n2)cn1.

What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine?

The InChIKey is LSAYBIHSYICMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O.C25H32ClN3O.C4H7N3/c1-29(2,3)23-12-14-35(18-23)27(36)16-21-8-6-5-7-20-15-22(9-10-25(20)21)26-11-13-30-28(33-26)32-24-17-31-34(4)19-24;1-25(2,3)20-11-13-29(16-20)23(30)15-18-7-5-4-6-17-14-19(8-9-21(17)18)22-10-12-27-24(26)28-22;1-7-3-4(5)2-6-7/h9-11,13,15,17,19,21,23H,5-8,12,14,16,18H2,1-4H3,(H,30,32,33);8-10,12,14,18,20H,4-7,11,13,15-16H2,1-3H3;2-3H,5H2,1H3.

What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine?

1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine has a molecular weight of 1009.79 g/mol, XLogP of 11.61, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;1-methylpyrazol-4-amine is sourced from PubChem (CID 159440009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).