1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

C26H25ClN6O2S — CID 123433926

About 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 123433926) has the molecular formula C26H25ClN6O2S and a molecular weight of 521.05 g/mol. Its IUPAC name is 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
• PubChem CID: 123433926
• Molecular Formula: C26H25ClN6O2S
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
• SMILES: CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3cccc4c3C=CC3CN43)cc2)nc1N1CCOCC1
• InChI: InChI=1S/C26H25ClN6O2S/c1-36-22-23(27)30-24(31-25(22)32-11-13-35-14-12-32)16-5-7-17(8-6-16)28-26(34)29-20-3-2-4-21-19(20)10-9-18-15-33(18)21/h2-10,18H,11-15H2,1H3,(H2,28,29,34)
• InChIKey: AIZNIARZRWDDQH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 82.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?

The IUPAC name of 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (CID 123433926) is 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?

The canonical SMILES for 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3cccc4c3C=CC3CN43)cc2)nc1N1CCOCC1.

What is the InChIKey of 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?

The InChIKey is AIZNIARZRWDDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2S/c1-36-22-23(27)30-24(31-25(22)32-11-13-35-14-12-32)16-5-7-17(8-6-16)28-26(34)29-20-3-2-4-21-19(20)10-9-18-15-33(18)21/h2-10,18H,11-15H2,1H3,(H2,28,29,34).

What are the key properties of 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?

1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 521.05 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 123433926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).