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

C29H31ClFN7O — CID 158801017

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

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

(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 158801017) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one
PubChem CID158801017
Molecular FormulaC29H31ClFN7O
Molecular Weight548.07 g/mol
Exact Mass547.23
IUPAC Name(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C29H31ClFN7O/c1-37(2)12-6-7-21(39)15-19-8-11-25(31)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-10-24(30)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+
InChIKeyCHSBQWZAWMTUGU-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-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one with MolForge

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Related Compounds

3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
CID 135979098
N-(2-chlorophenyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801139
N-(2-chlorophenyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801243
N-(2-chlorophenyl)-1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802628
N-(4-chlorophenyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803109
1-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172460657
1-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172461573
1-[3-[[1-(4-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 5093066
N'-[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide
CID 17017704
N-{4-Chloro-3-[1-(2-diethylamino-ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino]-phenyl}-3-trifluoromethyl-benzamide
CID 16747001
[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(3-chloro-2,6-difluorophenyl)methanone
CID 59400111
[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 59400293

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one (CID 158801017) is (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of (E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is CHSBQWZAWMTUGU-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H31ClFN7O/c1-37(2)12-6-7-21(39)15-19-8-11-25(31)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-10-24(30)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-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one?
(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-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-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 158801017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).