6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C34H35N7O3 — CID 143273047

About 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273047) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143273047
• Molecular Formula: C34H35N7O3
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.28
• IUPAC Name: 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: C=C1C(=O)C(N)=C1N1CCCc2ccc(CNC(=O)c3cc(C(=O)NC4CCc5c4ccc(/C=N/C)c5C)ncn3)cc2C1
• InChI: InChI=1S/C34H35N7O3/c1-19-23(16-36-3)8-9-26-25(19)10-11-27(26)40-34(44)29-14-28(38-18-39-29)33(43)37-15-21-6-7-22-5-4-12-41(17-24(22)13-21)31-20(2)32(42)30(31)35/h6-9,13-14,16,18,27H,2,4-5,10-12,15,17,35H2,1,3H3,(H,37,43)(H,40,44)/b36-16+
• InChIKey: ZZXDEGPOQMAUKA-ODQASSKESA-N
• XLogP: 3.24
• TPSA: 142.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143273047) is 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is C=C1C(=O)C(N)=C1N1CCCc2ccc(CNC(=O)c3cc(C(=O)NC4CCc5c4ccc(/C=N/C)c5C)ncn3)cc2C1.

What is the InChIKey of 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ZZXDEGPOQMAUKA-ODQASSKESA-N. The full InChI is InChI=1S/C34H35N7O3/c1-19-23(16-36-3)8-9-26-25(19)10-11-27(26)40-34(44)29-14-28(38-18-39-29)33(43)37-15-21-6-7-22-5-4-12-41(17-24(22)13-21)31-20(2)32(42)30(31)35/h6-9,13-14,16,18,27H,2,4-5,10-12,15,17,35H2,1,3H3,(H,37,43)(H,40,44)/b36-16+.

What are the key properties of 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 589.70 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).