N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide

C26H23N5O2S — CID 58228974

IUPACN-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIInChI=1S/C26H23N5O2S/c27-9-10-28-26(32)20-5-3-19(4-6-20)22-17-34-23-16-29-24(30-25(22)23)15-18-1-7-21(8-2-18)31-11-13-33-14-12-31/h1-8,16-17H,10-15H2,(H,28,32)
InChIKeyXWLIQEKHOIGXKD-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.04
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide

N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide (PubChem CID 58228974) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
PubChem CID58228974
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIInChI=1S/C26H23N5O2S/c27-9-10-28-26(32)20-5-3-19(4-6-20)22-17-34-23-16-29-24(30-25(22)23)15-18-1-7-21(8-2-18)31-11-13-33-14-12-31/h1-8,16-17H,10-15H2,(H,28,32)
InChIKeyXWLIQEKHOIGXKD-UHFFFAOYSA-N
XLogP4.04
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea
CID 58228944
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
CID 158730778
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
4-methyl-3-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]aniline
CID 58228898
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
4-[4-[[7-[4-[(sulfinoamino)methyl]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]morpholine
CID 146619869
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106
N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161042633
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide (CID 58228974) is N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide is N#CCNC(=O)c1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The InChIKey is XWLIQEKHOIGXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c27-9-10-28-26(32)20-5-3-19(4-6-20)22-17-34-23-16-29-24(30-25(22)23)15-18-1-7-21(8-2-18)31-11-13-33-14-12-31/h1-8,16-17H,10-15H2,(H,28,32).
What are the key properties of N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide?
N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 58228974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).