(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

C26H32F3N7O3 — CID 166636029

IUPAC(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1
InChIInChI=1S/C26H32F3N7O3/c1-38-19-14-18(15-20(16-19)39-2)23-22-24(30)31-17-32-25(22)36(33-23)9-5-3-4-8-34-10-12-35(13-11-34)21(37)6-7-26(27,28)29/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,30,31,32)/b7-6+
InChIKeyYISJWEXLNFHRNW-VOTSOKGWSA-N
MW547.58 g/mol
LogP3.53
Rot. Bonds10

About (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 166636029) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
PubChem CID166636029
Molecular FormulaC26H32F3N7O3
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Name(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESCOc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1
InChIInChI=1S/C26H32F3N7O3/c1-38-19-14-18(15-20(16-19)39-2)23-22-24(30)31-17-32-25(22)36(33-23)9-5-3-4-8-34-10-12-35(13-11-34)21(37)6-7-26(27,28)29/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,30,31,32)/b7-6+
InChIKeyYISJWEXLNFHRNW-VOTSOKGWSA-N
XLogP3.53
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (CID 166636029) is (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/C(F)(F)F)CC3)c3ncnc(N)c23)c1.
What is the InChIKey of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is YISJWEXLNFHRNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-38-19-14-18(15-20(16-19)39-2)23-22-24(30)31-17-32-25(22)36(33-23)9-5-3-4-8-34-10-12-35(13-11-34)21(37)6-7-26(27,28)29/h6-7,14-17H,3-5,8-13H2,1-2H3,(H2,30,31,32)/b7-6+.
What are the key properties of (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 547.58 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 166636029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).