1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C28H23F8N9O3 — CID 44536402

IUPAC1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(NCCCn3ccnc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22F5N9O.C2HF3O2/c1-39-23-17(13-34-24(37-23)33-7-2-9-40-10-8-32-14-40)22(38-39)15-3-6-20(19(28)11-15)35-25(41)36-21-12-16(26(29,30)31)4-5-18(21)27;3-2(4,5)1(6)7/h3-6,8,10-14H,2,7,9H2,1H3,(H,33,34,37)(H2,35,36,41);(H,6,7)
InChIKeyMBLABWXPLNXFAG-UHFFFAOYSA-N
MW685.54 g/mol
LogP6.30
Rot. Bonds8

About 1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44536402) has the molecular formula C28H23F8N9O3 and a molecular weight of 685.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44536402
Molecular FormulaC28H23F8N9O3
Molecular Weight685.54 g/mol
Exact Mass685.18
IUPAC Name1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(NCCCn3ccnc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22F5N9O.C2HF3O2/c1-39-23-17(13-34-24(37-23)33-7-2-9-40-10-8-32-14-40)22(38-39)15-3-6-20(19(28)11-15)35-25(41)36-21-12-16(26(29,30)31)4-5-18(21)27;3-2(4,5)1(6)7/h3-6,8,10-14H,2,7,9H2,1H3,(H,33,34,37)(H2,35,36,41);(H,6,7)
InChIKeyMBLABWXPLNXFAG-UHFFFAOYSA-N
XLogP6.30
TPSA151.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.54
LogP ≤ 56.30
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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44536402) is 1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(NCCCn3ccnc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is MBLABWXPLNXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N9O.C2HF3O2/c1-39-23-17(13-34-24(37-23)33-7-2-9-40-10-8-32-14-40)22(38-39)15-3-6-20(19(28)11-15)35-25(41)36-21-12-16(26(29,30)31)4-5-18(21)27;3-2(4,5)1(6)7/h3-6,8,10-14H,2,7,9H2,1H3,(H,33,34,37)(H2,35,36,41);(H,6,7).
What are the key properties of 1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[2-fluoro-4-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 685.54 g/mol, XLogP of 6.30, 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-[6-(3-imidazol-1-ylpropylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).