1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H24ClF3N8O — CID 122419382

IUPAC1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(n2nc(C#Cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H24ClF3N8O/c1-38-11-9-20(10-12-38)39-25-23(24(32)33-15-34-25)22(37-39)8-5-16-13-19(6-7-21(16)28)36-26(40)35-18-4-2-3-17(14-18)27(29,30)31/h2-4,6-7,13-15,20H,9-12H2,1H3,(H2,32,33,34)(H2,35,36,40)
InChIKeyVTSWQYBMJJVAHC-UHFFFAOYSA-N
MW568.99 g/mol
LogP5.39
Rot. Bonds3

About 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122419382) has the molecular formula C27H24ClF3N8O and a molecular weight of 568.99 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122419382
Molecular FormulaC27H24ClF3N8O
Molecular Weight568.99 g/mol
Exact Mass568.17
IUPAC Name1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(n2nc(C#Cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H24ClF3N8O/c1-38-11-9-20(10-12-38)39-25-23(24(32)33-15-34-25)22(37-39)8-5-16-13-19(6-7-21(16)28)36-26(40)35-18-4-2-3-17(14-18)27(29,30)31/h2-4,6-7,13-15,20H,9-12H2,1H3,(H2,32,33,34)(H2,35,36,40)
InChIKeyVTSWQYBMJJVAHC-UHFFFAOYSA-N
XLogP5.39
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122419382) is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is CN1CCC(n2nc(C#Cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VTSWQYBMJJVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N8O/c1-38-11-9-20(10-12-38)39-25-23(24(32)33-15-34-25)22(37-39)8-5-16-13-19(6-7-21(16)28)36-26(40)35-18-4-2-3-17(14-18)27(29,30)31/h2-4,6-7,13-15,20H,9-12H2,1H3,(H2,32,33,34)(H2,35,36,40).
What are the key properties of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 568.99 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).