1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C31H32F8N8O3 — CID 44536398

IUPAC1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F5N8O.C2HF3O2/c1-17-6-3-4-12-42(17)13-5-11-35-27-36-16-20-25(40-41(2)26(20)39-27)18-7-10-23(22(31)14-18)37-28(43)38-24-15-19(29(32,33)34)8-9-21(24)30;3-2(4,5)1(6)7/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,35,36,39)(H2,37,38,43);(H,6,7)
InChIKeyVJXSOPSRUATMSA-UHFFFAOYSA-N
MW716.63 g/mol
LogP7.28
Rot. Bonds8

About 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536398) has the molecular formula C31H32F8N8O3 and a molecular weight of 716.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536398
Molecular FormulaC31H32F8N8O3
Molecular Weight716.63 g/mol
Exact Mass716.25
IUPAC Name1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F5N8O.C2HF3O2/c1-17-6-3-4-12-42(17)13-5-11-35-27-36-16-20-25(40-41(2)26(20)39-27)18-7-10-23(22(31)14-18)37-28(43)38-24-15-19(29(32,33)34)8-9-21(24)30;3-2(4,5)1(6)7/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,35,36,39)(H2,37,38,43);(H,6,7)
InChIKeyVJXSOPSRUATMSA-UHFFFAOYSA-N
XLogP7.28
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.63
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536398) is 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CC1CCCCN1CCCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)nn(C)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is VJXSOPSRUATMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N8O.C2HF3O2/c1-17-6-3-4-12-42(17)13-5-11-35-27-36-16-20-25(40-41(2)26(20)39-27)18-7-10-23(22(31)14-18)37-28(43)38-24-15-19(29(32,33)34)8-9-21(24)30;3-2(4,5)1(6)7/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,35,36,39)(H2,37,38,43);(H,6,7).
What are the key properties of 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 716.63 g/mol, XLogP of 7.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).