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

C26H27F3N8OS — CID 10209634

IUPAC1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCn1nc(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C26H27F3N8OS/c1-36-23-21(16-31-24(34-23)30-9-10-37-11-13-38-14-12-37)22(35-36)17-5-7-19(8-6-17)32-25(39)33-20-4-2-3-18(15-20)26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,30,31,34)(H2,32,33,39)
InChIKeyVETLEMUXHWNOCM-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.60
Rot. Bonds7

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

1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 10209634) has the molecular formula C26H27F3N8OS and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID10209634
Molecular FormulaC26H27F3N8OS
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCn1nc(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C26H27F3N8OS/c1-36-23-21(16-31-24(34-23)30-9-10-37-11-13-38-14-12-37)22(35-36)17-5-7-19(8-6-17)32-25(39)33-20-4-2-3-18(15-20)26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,30,31,34)(H2,32,33,39)
InChIKeyVETLEMUXHWNOCM-UHFFFAOYSA-N
XLogP4.60
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[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-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 10209634) is 1-[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-[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-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cn1nc(-c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)c2cnc(NCCN3CCOCC3)nc21.
What is the InChIKey of 1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VETLEMUXHWNOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8OS/c1-36-23-21(16-31-24(34-23)30-9-10-37-11-13-38-14-12-37)22(35-36)17-5-7-19(8-6-17)32-25(39)33-20-4-2-3-18(15-20)26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,30,31,34)(H2,32,33,39).
What are the key properties of 1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[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 556.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 10209634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).