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

C30H31F8N9O3 — CID 44536401

IUPAC1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)nn(C)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30F5N9O.C2HF3O2/c1-40-10-12-42(13-11-40)9-3-8-34-26-35-16-19-24(39-41(2)25(19)38-26)17-4-7-22(21(30)14-17)36-27(43)37-23-15-18(28(31,32)33)5-6-20(23)29;3-2(4,5)1(6)7/h4-7,14-16H,3,8-13H2,1-2H3,(H,34,35,38)(H2,36,37,43);(H,6,7)
InChIKeyUENSMBBCDYZEDU-UHFFFAOYSA-N
MW717.62 g/mol
LogP5.65
Rot. Bonds8

About 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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-(4-methylpiperazin-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 44536401) has the molecular formula C30H31F8N9O3 and a molecular weight of 717.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536401
Molecular FormulaC30H31F8N9O3
Molecular Weight717.62 g/mol
Exact Mass717.24
IUPAC Name1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)nn(C)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30F5N9O.C2HF3O2/c1-40-10-12-42(13-11-40)9-3-8-34-26-35-16-19-24(39-41(2)25(19)38-26)17-4-7-22(21(30)14-17)36-27(43)37-23-15-18(28(31,32)33)5-6-20(23)29;3-2(4,5)1(6)7/h4-7,14-16H,3,8-13H2,1-2H3,(H,34,35,38)(H2,36,37,43);(H,6,7)
InChIKeyUENSMBBCDYZEDU-UHFFFAOYSA-N
XLogP5.65
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.62
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536401) is 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c(F)c4)nn(C)c3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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 UENSMBBCDYZEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N9O.C2HF3O2/c1-40-10-12-42(13-11-40)9-3-8-34-26-35-16-19-24(39-41(2)25(19)38-26)17-4-7-22(21(30)14-17)36-27(43)37-23-15-18(28(31,32)33)5-6-20(23)29;3-2(4,5)1(6)7/h4-7,14-16H,3,8-13H2,1-2H3,(H,34,35,38)(H2,36,37,43);(H,6,7).
What are the key properties of 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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-(4-methylpiperazin-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 717.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-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 44536401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).