1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

C29H33N9O3S — CID 166969861

About 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea

1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (PubChem CID 166969861) has the molecular formula C29H33N9O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
• PubChem CID: 166969861
• Molecular Formula: C29H33N9O3S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.24
• IUPAC Name: 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
• SMILES: CN(C)SN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)C1
• InChI: InChI=1S/C29H33N9O3S/c1-34(2)42-37-15-14-36(20-37)28(39)22-7-11-24(12-8-22)31-29(40)30-23-9-5-21(6-10-23)26-32-27(35-16-18-41-19-17-35)25-4-3-13-38(25)33-26/h3-13H,14-20H2,1-2H3,(H2,30,31,40)
• InChIKey: ZYVXFUWAURHUOH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 110.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea (CID 166969861) is 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is CN(C)SN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)C1.

What is the InChIKey of 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?

The InChIKey is ZYVXFUWAURHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3S/c1-34(2)42-37-15-14-36(20-37)28(39)22-7-11-24(12-8-22)31-29(40)30-23-9-5-21(6-10-23)26-32-27(35-16-18-41-19-17-35)25-4-3-13-38(25)33-26/h3-13H,14-20H2,1-2H3,(H2,30,31,40).

What are the key properties of 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea?

1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea has a molecular weight of 587.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea is sourced from PubChem (CID 166969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).