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

C26H24N6O2S — CID 42630275

IUPACN-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2csc3cnc(Nc4ccc(CN5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C26H24N6O2S/c27-8-9-28-25(33)20-3-1-2-19(14-20)22-17-35-23-15-29-26(31-24(22)23)30-21-6-4-18(5-7-21)16-32-10-12-34-13-11-32/h1-7,14-15,17H,9-13,16H2,(H,28,33)(H,29,30,31)
InChIKeyWMZQKFHEUADYIZ-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.19
Rot. Bonds7

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

N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide (PubChem CID 42630275) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide
PubChem CID42630275
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC NameN-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2csc3cnc(Nc4ccc(CN5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C26H24N6O2S/c27-8-9-28-25(33)20-3-1-2-19(14-20)22-17-35-23-15-29-26(31-24(22)23)30-21-6-4-18(5-7-21)16-32-10-12-34-13-11-32/h1-7,14-15,17H,9-13,16H2,(H,28,33)(H,29,30,31)
InChIKeyWMZQKFHEUADYIZ-UHFFFAOYSA-N
XLogP4.19
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide (CID 42630275) is N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide is N#CCNC(=O)c1cccc(-c2csc3cnc(Nc4ccc(CN5CCOCC5)cc4)nc23)c1.
What is the InChIKey of N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The InChIKey is WMZQKFHEUADYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c27-8-9-28-25(33)20-3-1-2-19(14-20)22-17-35-23-15-29-26(31-24(22)23)30-21-6-4-18(5-7-21)16-32-10-12-34-13-11-32/h1-7,14-15,17H,9-13,16H2,(H,28,33)(H,29,30,31).
What are the key properties of N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide has a molecular weight of 484.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 42630275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).