N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C23H21FN6O2 — CID 25059626

IUPACN-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1
InChIInChI=1S/C23H21FN6O2/c24-19-15-18(5-6-21(19)30-11-13-32-14-12-30)28-23-27-9-7-20(29-23)16-1-3-17(4-2-16)22(31)26-10-8-25/h1-7,9,15H,10-14H2,(H,26,31)(H,27,28,29)
InChIKeyHSQKKTMYEWBKDJ-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.12
Rot. Bonds6

About N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25059626) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25059626
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC NameN-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1
InChIInChI=1S/C23H21FN6O2/c24-19-15-18(5-6-21(19)30-11-13-32-14-12-30)28-23-27-9-7-20(29-23)16-1-3-17(4-2-16)22(31)26-10-8-25/h1-7,9,15H,10-14H2,(H,26,31)(H,27,28,29)
InChIKeyHSQKKTMYEWBKDJ-UHFFFAOYSA-N
XLogP3.12
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25059626) is N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is HSQKKTMYEWBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-19-15-18(5-6-21(19)30-11-13-32-14-12-30)28-23-27-9-7-20(29-23)16-1-3-17(4-2-16)22(31)26-10-8-25/h1-7,9,15H,10-14H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 432.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).