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

C25H26F7N7O — CID 166630644

IUPAC(E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESNc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C25H26F7N7O/c26-18-13-16(12-17(14-18)25(30,31)32)21-20-22(33)34-15-35-23(20)39(36-21)7-3-1-2-6-37-8-10-38(11-9-37)19(40)4-5-24(27,28)29/h4-5,12-15H,1-3,6-11H2,(H2,33,34,35)/b5-4+
InChIKeyFAJMNJHLDPNTLS-SNAWJCMRSA-N
MW573.52 g/mol
LogP4.67
Rot. Bonds8

About (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 166630644) has the molecular formula C25H26F7N7O and a molecular weight of 573.52 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
PubChem CID166630644
Molecular FormulaC25H26F7N7O
Molecular Weight573.52 g/mol
Exact Mass573.21
IUPAC Name(E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESNc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C25H26F7N7O/c26-18-13-16(12-17(14-18)25(30,31)32)21-20-22(33)34-15-35-23(20)39(36-21)7-3-1-2-6-37-8-10-38(11-9-37)19(40)4-5-24(27,28)29/h4-5,12-15H,1-3,6-11H2,(H2,33,34,35)/b5-4+
InChIKeyFAJMNJHLDPNTLS-SNAWJCMRSA-N
XLogP4.67
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (CID 166630644) is (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is Nc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1.
What is the InChIKey of (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is FAJMNJHLDPNTLS-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H26F7N7O/c26-18-13-16(12-17(14-18)25(30,31)32)21-20-22(33)34-15-35-23(20)39(36-21)7-3-1-2-6-37-8-10-38(11-9-37)19(40)4-5-24(27,28)29/h4-5,12-15H,1-3,6-11H2,(H2,33,34,35)/b5-4+.
What are the key properties of (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 573.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 166630644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).