1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C27H29F3N8OS — CID 10231627

About 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 10231627) has the molecular formula C27H29F3N8OS and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 10231627
• Molecular Formula: C27H29F3N8OS
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.21
• IUPAC Name: 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N8OS/c1-17-14-18(6-7-22(17)34-26(40)33-20-5-3-4-19(15-20)27(28,29)30)23-21-16-32-25(35-24(21)37(2)36-23)31-8-9-38-10-12-39-13-11-38/h3-7,14-16H,8-13H2,1-2H3,(H,31,32,35)(H2,33,34,40)
• InChIKey: FKVKFFZGRHPELL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 92.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 10231627) is 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The InChIKey is FKVKFFZGRHPELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8OS/c1-17-14-18(6-7-22(17)34-26(40)33-20-5-3-4-19(15-20)27(28,29)30)23-21-16-32-25(35-24(21)37(2)36-23)31-8-9-38-10-12-39-13-11-38/h3-7,14-16H,8-13H2,1-2H3,(H,31,32,35)(H2,33,34,40).

What are the key properties of 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 570.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 10231627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).