5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile

C21H13FN4O2S — CID 25166380

IUPAC5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)ccc1F
InChIInChI=1S/C21H13FN4O2S/c22-15-3-2-13(6-14(15)8-23)19-7-16-20(29-19)21(26-10-25-16)24-9-12-1-4-17-18(5-12)28-11-27-17/h1-7,10H,9,11H2,(H,24,25,26)
InChIKeyHZTNDHAXCBGOBT-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.71
Rot. Bonds4

About 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile

5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile (PubChem CID 25166380) has the molecular formula C21H13FN4O2S and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
PubChem CID25166380
Molecular FormulaC21H13FN4O2S
Molecular Weight404.43 g/mol
Exact Mass404.07
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)ccc1F
InChIInChI=1S/C21H13FN4O2S/c22-15-3-2-13(6-14(15)8-23)19-7-16-20(29-19)21(26-10-25-16)24-9-12-1-4-17-18(5-12)28-11-27-17/h1-7,10H,9,11H2,(H,24,25,26)
InChIKeyHZTNDHAXCBGOBT-UHFFFAOYSA-N
XLogP4.71
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166186
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 101365146
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 25167010
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile (CID 25166380) is 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2cc3ncnc(NCc4ccc5c(c4)OCO5)c3s2)ccc1F.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile?
The InChIKey is HZTNDHAXCBGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O2S/c22-15-3-2-13(6-14(15)8-23)19-7-16-20(29-19)21(26-10-25-16)24-9-12-1-4-17-18(5-12)28-11-27-17/h1-7,10H,9,11H2,(H,24,25,26).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile?
5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 25166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).