1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea

C27H37N9OS — CID 25115273

About 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea (PubChem CID 25115273) has the molecular formula C27H37N9OS and a molecular weight of 535.72 g/mol. Its IUPAC name is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea
• PubChem CID: 25115273
• Molecular Formula: C27H37N9OS
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.28
• IUPAC Name: 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea
• SMILES: CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C27H37N9OS/c1-33(16-17-36(26(28)38)22-8-6-21(7-9-22)23-19-29-20-37-23)15-10-30-24-18-25(34-11-2-3-12-34)32-27(31-24)35-13-4-5-14-35/h6-9,18-20H,2-5,10-17H2,1H3,(H2,28,38)(H,30,31,32)
• InChIKey: AHQMRLDEWNBWMX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 102.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea?

The IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea (CID 25115273) is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea.

What is the SMILES notation for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea?

The canonical SMILES for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea is CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(-c2cnco2)cc1.

What is the InChIKey of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea?

The InChIKey is AHQMRLDEWNBWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9OS/c1-33(16-17-36(26(28)38)22-8-6-21(7-9-22)23-19-29-20-37-23)15-10-30-24-18-25(34-11-2-3-12-34)32-27(31-24)35-13-4-5-14-35/h6-9,18-20H,2-5,10-17H2,1H3,(H2,28,38)(H,30,31,32).

What are the key properties of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea?

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea has a molecular weight of 535.72 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-[4-(1,3-oxazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 25115273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).