1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea

C27H38N10S — CID 87436009

About 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea (PubChem CID 87436009) has the molecular formula C27H38N10S and a molecular weight of 534.74 g/mol. Its IUPAC name is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea
• PubChem CID: 87436009
• Molecular Formula: C27H38N10S
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.30
• IUPAC Name: 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea
• SMILES: CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C27H38N10S/c1-33(19-20-36(26(28)38)22-7-9-23(10-8-22)37-17-6-11-30-37)18-12-29-24-21-25(34-13-2-3-14-34)32-27(31-24)35-15-4-5-16-35/h6-11,17,21H,2-5,12-16,18-20H2,1H3,(H2,28,38)(H,29,31,32)
• InChIKey: KKRKLPANQMRHRW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 94.61 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	534.74
LogP ≤ 5	2.96
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-pyrazol-1-ylphenyl)thiourea?

The IUPAC name of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea (CID 87436009) is 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea.

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

The canonical SMILES for 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea is CN(CCNc1cc(N2CCCC2)nc(N2CCCC2)n1)CCN(C(N)=S)c1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea?

The InChIKey is KKRKLPANQMRHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10S/c1-33(19-20-36(26(28)38)22-7-9-23(10-8-22)37-17-6-11-30-37)18-12-29-24-21-25(34-13-2-3-14-34)32-27(31-24)35-15-4-5-16-35/h6-11,17,21H,2-5,12-16,18-20H2,1H3,(H2,28,38)(H,29,31,32).

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

1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea has a molecular weight of 534.74 g/mol, XLogP of 2.96, 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-pyrazol-1-ylphenyl)thiourea is sourced from PubChem (CID 87436009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).