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

C29H28F8N8O3 — CID 44536400

IUPAC1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27F5N8O.C2HF3O2/c1-39-11-3-4-17(39)9-10-33-25-34-14-18-23(38-40(2)24(18)37-25)15-5-8-21(20(29)12-15)35-26(41)36-22-13-16(27(30,31)32)6-7-19(22)28;3-2(4,5)1(6)7/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,33,34,37)(H2,35,36,41);(H,6,7)
InChIKeyLLHAEFWHNBIFNM-UHFFFAOYSA-N
MW688.58 g/mol
LogP6.50
Rot. Bonds7

About 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536400) has the molecular formula C29H28F8N8O3 and a molecular weight of 688.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536400
Molecular FormulaC29H28F8N8O3
Molecular Weight688.58 g/mol
Exact Mass688.22
IUPAC Name1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCCC1CCNc1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)nn(C)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27F5N8O.C2HF3O2/c1-39-11-3-4-17(39)9-10-33-25-34-14-18-23(38-40(2)24(18)37-25)15-5-8-21(20(29)12-15)35-26(41)36-22-13-16(27(30,31)32)6-7-19(22)28;3-2(4,5)1(6)7/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,33,34,37)(H2,35,36,41);(H,6,7)
InChIKeyLLHAEFWHNBIFNM-UHFFFAOYSA-N
XLogP6.50
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536400) is 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CN1CCCC1CCNc1ncc2c(-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is LLHAEFWHNBIFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N8O.C2HF3O2/c1-39-11-3-4-17(39)9-10-33-25-34-14-18-23(38-40(2)24(18)37-25)15-5-8-21(20(29)12-15)35-26(41)36-22-13-16(27(30,31)32)6-7-19(22)28;3-2(4,5)1(6)7/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,33,34,37)(H2,35,36,41);(H,6,7).
What are the key properties of 1-[2-fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]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-[2-(1-methylpyrrolidin-2-yl)ethylamino]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 688.58 g/mol, XLogP of 6.50, 7 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]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 44536400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).