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

C26H26F9N7O — CID 166626561

IUPAC(E)-1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESNc1ncnc2c1c(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C26H26F9N7O/c27-24(28,29)5-4-19(43)41-10-8-40(9-11-41)6-2-1-3-7-42-23-20(22(36)37-15-38-23)21(39-42)16-12-17(25(30,31)32)14-18(13-16)26(33,34)35/h4-5,12-15H,1-3,6-11H2,(H2,36,37,38)/b5-4+
InChIKeyDPSDPDLIGHEHRB-SNAWJCMRSA-N
MW623.52 g/mol
LogP5.55
Rot. Bonds8

About (E)-1-[4-[5-[4-amino-3-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 166626561) has the molecular formula C26H26F9N7O and a molecular weight of 623.52 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-amino-3-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
PubChem CID166626561
Molecular FormulaC26H26F9N7O
Molecular Weight623.52 g/mol
Exact Mass623.21
IUPAC Name(E)-1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
SMILESNc1ncnc2c1c(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C26H26F9N7O/c27-24(28,29)5-4-19(43)41-10-8-40(9-11-41)6-2-1-3-7-42-23-20(22(36)37-15-38-23)21(39-42)16-12-17(25(30,31)32)14-18(13-16)26(33,34)35/h4-5,12-15H,1-3,6-11H2,(H2,36,37,38)/b5-4+
InChIKeyDPSDPDLIGHEHRB-SNAWJCMRSA-N
XLogP5.55
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 55.55
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (CID 166626561) is (E)-1-[4-[5-[4-amino-3-[3,5-bis(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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is Nc1ncnc2c1c(-c1cc(C(F)(F)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-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is DPSDPDLIGHEHRB-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H26F9N7O/c27-24(28,29)5-4-19(43)41-10-8-40(9-11-41)6-2-1-3-7-42-23-20(22(36)37-15-38-23)21(39-42)16-12-17(25(30,31)32)14-18(13-16)26(33,34)35/h4-5,12-15H,1-3,6-11H2,(H2,36,37,38)/b5-4+.
What are the key properties of (E)-1-[4-[5-[4-amino-3-[3,5-bis(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-[3,5-bis(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 623.52 g/mol, XLogP of 5.55, 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-[3,5-bis(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 166626561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).