4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile

C29H35N9O2 — CID 166784731

About 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile

4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 166784731) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
• PubChem CID: 166784731
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
• SMILES: Cc1ccc2[nH]ncc2c1-c1nc(N2CCOCC2)nc(N2CCC3(CN(C(=O)C=CCN(C)C)C3)C2)c1C#N
• InChI: InChI=1S/C29H35N9O2/c1-20-6-7-23-22(16-31-34-23)25(20)26-21(15-30)27(33-28(32-26)36-11-13-40-14-12-36)37-10-8-29(17-37)18-38(19-29)24(39)5-4-9-35(2)3/h4-7,16H,8-14,17-19H2,1-3H3,(H,31,34)
• InChIKey: KSEKDLQSJXKAJK-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?

The IUPAC name of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile (CID 166784731) is 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile is Cc1ccc2[nH]ncc2c1-c1nc(N2CCOCC2)nc(N2CCC3(CN(C(=O)C=CCN(C)C)C3)C2)c1C#N.

What is the InChIKey of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?

The InChIKey is KSEKDLQSJXKAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-20-6-7-23-22(16-31-34-23)25(20)26-21(15-30)27(33-28(32-26)36-11-13-40-14-12-36)37-10-8-29(17-37)18-38(19-29)24(39)5-4-9-35(2)3/h4-7,16H,8-14,17-19H2,1-3H3,(H,31,34).

What are the key properties of 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile?

4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 541.66 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 166784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).