1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea

C27H28F3N7O2 — CID 123933318

IUPAC1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)Cc1cc(NC(=O)Nc2ccc(-c3nn(C4CCOC4)c4ncnc(N)c34)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O2/c1-15(2)9-16-10-18(27(28,29)30)12-20(11-16)35-26(38)34-19-5-3-17(4-6-19)23-22-24(31)32-14-33-25(22)37(36-23)21-7-8-39-13-21/h3-6,10-12,14-15,21H,7-9,13H2,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyWMZAQKSYUSAQGC-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.90
Rot. Bonds6

About 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 123933318) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID123933318
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)Cc1cc(NC(=O)Nc2ccc(-c3nn(C4CCOC4)c4ncnc(N)c34)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N7O2/c1-15(2)9-16-10-18(27(28,29)30)12-20(11-16)35-26(38)34-19-5-3-17(4-6-19)23-22-24(31)32-14-33-25(22)37(36-23)21-7-8-39-13-21/h3-6,10-12,14-15,21H,7-9,13H2,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyWMZAQKSYUSAQGC-UHFFFAOYSA-N
XLogP5.90
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 66990665
tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
3-(4-amino-3-fluorophenyl)-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162386398
5-[4-amino-1-[(3S)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 24905317
1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 118579177
4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138553358
N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide
CID 167459449
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155196
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea (CID 123933318) is 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea is CC(C)Cc1cc(NC(=O)Nc2ccc(-c3nn(C4CCOC4)c4ncnc(N)c34)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WMZAQKSYUSAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-15(2)9-16-10-18(27(28,29)30)12-20(11-16)35-26(38)34-19-5-3-17(4-6-19)23-22-24(31)32-14-33-25(22)37(36-23)21-7-8-39-13-21/h3-6,10-12,14-15,21H,7-9,13H2,1-2H3,(H2,31,32,33)(H2,34,35,38).
What are the key properties of 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 539.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123933318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).