3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H38N6O3 — CID 123213801

About 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123213801) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 123213801
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COCCNC1CCCc2c(ccc(Nc3ncc(C)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2OC)C1
• InChI: InChI=1S/C28H38N6O3/c1-16-15-31-28(34-27(16)33-24-19-8-7-18(13-19)23(24)26(29)35)32-22-10-9-17-14-20(30-11-12-36-2)5-4-6-21(17)25(22)37-3/h7-10,15,18-20,23-24,30H,4-6,11-14H2,1-3H3,(H2,29,35)(H2,31,32,33,34)
• InChIKey: OWLCCOPTXIAQQS-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123213801) is 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COCCNC1CCCc2c(ccc(Nc3ncc(C)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2OC)C1.

What is the InChIKey of 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is OWLCCOPTXIAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-16-15-31-28(34-27(16)33-24-19-8-7-18(13-19)23(24)26(29)35)32-22-10-9-17-14-20(30-11-12-36-2)5-4-6-21(17)25(22)37-3/h7-10,15,18-20,23-24,30H,4-6,11-14H2,1-3H3,(H2,29,35)(H2,31,32,33,34).

What are the key properties of 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-methoxy-6-(2-methoxyethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]-5-methylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123213801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).