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

C27H25F3N8O — CID 122419236

IUPAC1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(n2nc(C#Cc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25F3N8O/c1-37-12-10-21(11-13-37)38-25-23(24(31)32-16-33-25)22(36-38)9-8-17-4-2-6-19(14-17)34-26(39)35-20-7-3-5-18(15-20)27(28,29)30/h2-7,14-16,21H,10-13H2,1H3,(H2,31,32,33)(H2,34,35,39)
InChIKeyGBJBHLCPUINLFC-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.74
Rot. Bonds3

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

1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122419236) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-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]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122419236
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(n2nc(C#Cc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25F3N8O/c1-37-12-10-21(11-13-37)38-25-23(24(31)32-16-33-25)22(36-38)9-8-17-4-2-6-19(14-17)34-26(39)35-20-7-3-5-18(15-20)27(28,29)30/h2-7,14-16,21H,10-13H2,1H3,(H2,31,32,33)(H2,34,35,39)
InChIKeyGBJBHLCPUINLFC-UHFFFAOYSA-N
XLogP4.74
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.74
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]phenyl]-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]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122419236) is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-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]phenyl]-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]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CN1CCC(n2nc(C#Cc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)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]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GBJBHLCPUINLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-37-12-10-21(11-13-37)38-25-23(24(31)32-16-33-25)22(36-38)9-8-17-4-2-6-19(14-17)34-26(39)35-20-7-3-5-18(15-20)27(28,29)30/h2-7,14-16,21H,10-13H2,1H3,(H2,31,32,33)(H2,34,35,39).
What are the key properties of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 534.55 g/mol, XLogP of 4.74, 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]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122419236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).