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

C28H31F3N8O2 — CID 58861812

IUPAC1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3nn(C)c4nc(NCCN5CCOCC5)ncc34)cc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N8O2/c1-3-18-5-4-6-20(15-18)34-27(40)35-23-8-7-19(16-22(23)28(29,30)31)24-21-17-33-26(36-25(21)38(2)37-24)32-9-10-39-11-13-41-14-12-39/h4-8,15-17H,3,9-14H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeySOARKLFQINWSLZ-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.00
Rot. Bonds8

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

1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea (PubChem CID 58861812) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea
PubChem CID58861812
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3nn(C)c4nc(NCCN5CCOCC5)ncc34)cc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N8O2/c1-3-18-5-4-6-20(15-18)34-27(40)35-23-8-7-19(16-22(23)28(29,30)31)24-21-17-33-26(36-25(21)38(2)37-24)32-9-10-39-11-13-41-14-12-39/h4-8,15-17H,3,9-14H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeySOARKLFQINWSLZ-UHFFFAOYSA-N
XLogP5.00
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea (CID 58861812) is 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea is CCc1cccc(NC(=O)Nc2ccc(-c3nn(C)c4nc(NCCN5CCOCC5)ncc34)cc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea?
The InChIKey is SOARKLFQINWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-3-18-5-4-6-20(15-18)34-27(40)35-23-8-7-19(16-22(23)28(29,30)31)24-21-17-33-26(36-25(21)38(2)37-24)32-9-10-39-11-13-41-14-12-39/h4-8,15-17H,3,9-14H2,1-2H3,(H,32,33,36)(H2,34,35,40).
What are the key properties of 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea?
1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea has a molecular weight of 568.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58861812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).