1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H24F3N7O — CID 25011744

IUPAC1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
InChIKeyRKZUINFXRREENO-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.78
Rot. Bonds5

About 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25011744) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25011744
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
InChIKeyRKZUINFXRREENO-UHFFFAOYSA-N
XLogP5.78
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25011744) is 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1.
What is the InChIKey of 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RKZUINFXRREENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36).
What are the key properties of 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 495.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25011744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).