(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one

C29H31ClFN7O — CID 158801018

IUPAC(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C29H31ClFN7O/c1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38/h6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36)/b7-6+
InChIKeyYQTDTAWWKGHEAI-VOTSOKGWSA-N
MW548.07 g/mol
LogP5.78
Rot. Bonds9

About (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one

(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 158801018) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
PubChem CID158801018
Molecular FormulaC29H31ClFN7O
Molecular Weight548.07 g/mol
Exact Mass547.23
IUPAC Name(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C29H31ClFN7O/c1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38/h6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36)/b7-6+
InChIKeyYQTDTAWWKGHEAI-VOTSOKGWSA-N
XLogP5.78
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one with MolForge

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Related Compounds

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562521
4-chloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883711
4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625409
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419256
2-Chloro-N-(2,5-difluorophenyl)-5-(((1-isopropyl-4-((5-methyl-1H-pyrazol-3-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)methyl)benzamide
CID 167312396
6-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134791663
1-[6-(2,4-Dichlorophenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-3-(4-fluorophenyl)propan-1-one
CID 134794002
N-[(4-chlorophenyl)methyl]-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801325
N-(3-chlorophenyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801914
4-[3-(4-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-N,N-dimethylbenzamide
CID 155552878
6-(2-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
CID 162643288
2-(2,4-dichlorophenyl)-1-[4-[[3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162654503

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (CID 158801018) is (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is YQTDTAWWKGHEAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H31ClFN7O/c1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38/h6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36)/b7-6+.
What are the key properties of (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?
(E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 548.07 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 158801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).