4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate

C25H25FN6O3S — CID 143771170

IUPAC4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(N)n2)cc1.O=C(SCF)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H11N5O.C12H14FNO2S/c14-6-8-16-12(19)10-3-1-9(2-4-10)11-5-7-17-13(15)18-11;13-9-17-12(15)10-3-1-2-4-11(10)14-5-7-16-8-6-14/h1-5,7H,8H2,(H,16,19)(H2,15,17,18);1-4H,5-9H2
InChIKeyZWVWOBVNAWEJFM-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.30
Rot. Bonds6

About 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate

4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate (PubChem CID 143771170) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
PubChem CID143771170
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
SMILESN#CCNC(=O)c1ccc(-c2ccnc(N)n2)cc1.O=C(SCF)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H11N5O.C12H14FNO2S/c14-6-8-16-12(19)10-3-1-9(2-4-10)11-5-7-17-13(15)18-11;13-9-17-12(15)10-3-1-2-4-11(10)14-5-7-16-8-6-14/h1-5,7H,8H2,(H,16,19)(H2,15,17,18);1-4H,5-9H2
InChIKeyZWVWOBVNAWEJFM-UHFFFAOYSA-N
XLogP3.30
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
N-(cyanomethyl)-4-[2-[morpholin-4-yl-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]pyrimidin-4-yl]benzamide
CID 25061684
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 86284534
5-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioic S-acid
CID 87602363
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
4-(2-aminopyrimidin-4-yl)benzamide;2-(pyridin-2-ylamino)acetonitrile
CID 174450012
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate (CID 143771170) is 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate is N#CCNC(=O)c1ccc(-c2ccnc(N)n2)cc1.O=C(SCF)c1ccccc1N1CCOCC1.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate?
The InChIKey is ZWVWOBVNAWEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O.C12H14FNO2S/c14-6-8-16-12(19)10-3-1-9(2-4-10)11-5-7-17-13(15)18-11;13-9-17-12(15)10-3-1-2-4-11(10)14-5-7-16-8-6-14/h1-5,7H,8H2,(H,16,19)(H2,15,17,18);1-4H,5-9H2.
What are the key properties of 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate?
4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate has a molecular weight of 508.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate is sourced from PubChem (CID 143771170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).