N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

C20H14FN3O2S — CID 9196193

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(-c2csc3ncnc(NCc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)
InChIKeyQGYLTGSHWIGJJD-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.84
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 9196193) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID9196193
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFc1ccc(-c2csc3ncnc(NCc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)
InChIKeyQGYLTGSHWIGJJD-UHFFFAOYSA-N
XLogP4.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232621
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
2-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 982736
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 9196193) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is Fc1ccc(-c2csc3ncnc(NCc4ccc5c(c4)OCO5)c23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QGYLTGSHWIGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 379.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9196193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).