(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen

C24H28ClN5O5S — CID 158633783

IUPAC(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.O=C(O)/C=C\C(=O)O.[H][H]
InChIInChI=1S/C20H22ClN5OS.C4H4O4.H2/c1-22-19(27)14-4-2-3-13(9-14)11-26-7-5-15(6-8-26)25-18-16-10-17(21)28-20(16)24-12-23-18;5-3(6)1-2-4(7)8;/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,27)(H,23,24,25);1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyIEPWTRANWUCSID-FJOGWHKWSA-N
MW534.04 g/mol
LogP3.74
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen

(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen (PubChem CID 158633783) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen
PubChem CID158633783
Molecular FormulaC24H28ClN5O5S
Molecular Weight534.04 g/mol
Exact Mass533.15
IUPAC Name(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.O=C(O)/C=C\C(=O)O.[H][H]
InChIInChI=1S/C20H22ClN5OS.C4H4O4.H2/c1-22-19(27)14-4-2-3-13(9-14)11-26-7-5-15(6-8-26)25-18-16-10-17(21)28-20(16)24-12-23-18;5-3(6)1-2-4(7)8;/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,27)(H,23,24,25);1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyIEPWTRANWUCSID-FJOGWHKWSA-N
XLogP3.74
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen with MolForge

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Related Compounds

(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 90724043
N-(1-benzylpiperidin-4-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine;ethane
CID 91532309
3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
CID 86296301
N-(1-benzylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine;ethane
CID 90925941
N-(1-benzylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 162366578
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
CID 118916047
N-methyl-3-[[4-[(3-methyl-4-pyridinyl)oxy]piperidin-1-yl]methyl]benzamide
CID 136543374
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
6-chloro-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6-dihydrothieno[2,3-d]pyrimidin-4-amine
CID 153221115

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen?
The IUPAC name of (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) is (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen is CNC(=O)c1cccc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)c1.O=C(O)/C=C\C(=O)O.[H][H].
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen?
The InChIKey is IEPWTRANWUCSID-FJOGWHKWSA-N. The full InChI is InChI=1S/C20H22ClN5OS.C4H4O4.H2/c1-22-19(27)14-4-2-3-13(9-14)11-26-7-5-15(6-8-26)25-18-16-10-17(21)28-20(16)24-12-23-18;5-3(6)1-2-4(7)8;/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,22,27)(H,23,24,25);1-2H,(H,5,6)(H,7,8);1H/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen?
(Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen has a molecular weight of 534.04 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 158633783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).