(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile

C23H24ClN5O2S — CID 90724043

IUPAC(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESC/C=C\C(=O)O.N#Cc1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H18ClN5S.C4H6O2/c20-17-9-16-18(22-12-23-19(16)26-17)24-15-4-6-25(7-5-15)11-14-3-1-2-13(8-14)10-21;1-2-3-4(5)6/h1-3,8-9,12,15H,4-7,11H2,(H,22,23,24);2-3H,1H3,(H,5,6)/b;3-2-
InChIKeyDIYKSUVXKASFQY-AHNKWOMYSA-N
MW470.00 g/mol
LogP4.94
Rot. Bonds5

About (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile

(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 90724043) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID90724043
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
SMILESC/C=C\C(=O)O.N#Cc1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1
InChIInChI=1S/C19H18ClN5S.C4H6O2/c20-17-9-16-18(22-12-23-19(16)26-17)24-15-4-6-25(7-5-15)11-14-3-1-2-13(8-14)10-21;1-2-3-4(5)6/h1-3,8-9,12,15H,4-7,11H2,(H,22,23,24);2-3H,1H3,(H,5,6)/b;3-2-
InChIKeyDIYKSUVXKASFQY-AHNKWOMYSA-N
XLogP4.94
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen
CID 158633783
N-(1-benzylpiperidin-4-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine;ethane
CID 91532309
3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167935104
N-(1-benzylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine;ethane
CID 90925941
3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
CID 86296301
3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 24734913
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
N-(1-benzylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 162366578
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375978
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
3-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide
CID 90453211

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile (CID 90724043) is (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile is C/C=C\C(=O)O.N#Cc1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.
What is the InChIKey of (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DIYKSUVXKASFQY-AHNKWOMYSA-N. The full InChI is InChI=1S/C19H18ClN5S.C4H6O2/c20-17-9-16-18(22-12-23-19(16)26-17)24-15-4-6-25(7-5-15)11-14-3-1-2-13(8-14)10-21;1-2-3-4(5)6/h1-3,8-9,12,15H,4-7,11H2,(H,22,23,24);2-3H,1H3,(H,5,6)/b;3-2-.
What are the key properties of (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile?
(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 470.00 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90724043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).