2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile

C33H37N5O3 — CID 123560184

About 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile

2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile (PubChem CID 123560184) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile
• PubChem CID: 123560184
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)CC1CCC1c1ccccc1CCCc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N
• InChI: InChI=1S/C33H37N5O3/c1-3-27(39)19-24-11-13-29(24)28-9-5-4-7-23(28)8-6-10-30-25(21-34)22-35-33(36-30)37-31-14-12-26(20-32(31)40-2)38-15-17-41-18-16-38/h3-5,7,9,12,14,20,22,24,29H,1,6,8,10-11,13,15-19H2,2H3,(H,35,36,37)
• InChIKey: NRWUYBZDZZDAIO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile (CID 123560184) is 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile is C=CC(=O)CC1CCC1c1ccccc1CCCc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N.

What is the InChIKey of 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile?

The InChIKey is NRWUYBZDZZDAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-3-27(39)19-24-11-13-29(24)28-9-5-4-7-23(28)8-6-10-30-25(21-34)22-35-33(36-30)37-31-14-12-26(20-32(31)40-2)38-15-17-41-18-16-38/h3-5,7,9,12,14,20,22,24,29H,1,6,8,10-11,13,15-19H2,2H3,(H,35,36,37).

What are the key properties of 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile?

2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile has a molecular weight of 551.69 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxy-4-morpholin-4-ylanilino)-4-[3-[2-[2-(2-oxobut-3-enyl)cyclobutyl]phenyl]propyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123560184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).