2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C21H14F4N6S — CID 10195266

IUPAC2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N6S/c22-14-6-11(5-13(8-14)21(23,24)25)9-26-20-29-17-3-4-32-18(17)19(30-20)28-15-1-2-16-12(7-15)10-27-31-16/h1-8,10H,9H2,(H,27,31)(H2,26,28,29,30)
InChIKeyBEUHDYITCIXINS-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.08
Rot. Bonds5

About 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10195266) has the molecular formula C21H14F4N6S and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10195266
Molecular FormulaC21H14F4N6S
Molecular Weight458.44 g/mol
Exact Mass458.09
IUPAC Name2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFc1cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N6S/c22-14-6-11(5-13(8-14)21(23,24)25)9-26-20-29-17-3-4-32-18(17)19(30-20)28-15-1-2-16-12(7-15)10-27-31-16/h1-8,10H,9H2,(H,27,31)(H2,26,28,29,30)
InChIKeyBEUHDYITCIXINS-UHFFFAOYSA-N
XLogP6.08
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
(1H-Indol-5-yl)-(6-thiophen-2-yl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382853
CID 49830886
CID 49830886
2-(1H-indazol-6-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023744
6-N-(2-anilinoethyl)-4-N-(1H-indol-5-yl)-6-N-pyrrol-1-ylthieno[3,2-d]pyrimidine-4,6-diamine
CID 44316765
(1H-Indol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 9884465
(3-Methyl-1H-indol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382736
[6-(4-Aminomethyl-phenyl)-thieno[3,2-d]pyrimidin-4-yl]-(1H-indol-5-yl)-amine
CID 18382775
(1H-Indazol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382857
N-(1H-Indol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 18382956
N4-(3-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224695
N-(2-fluorophenyl)-6-(4H-1,2,4-triazol-3-yl)thieno[3,2-c]quinolin-4-amine
CID 51036450

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10195266) is 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Fc1cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BEUHDYITCIXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6S/c22-14-6-11(5-13(8-14)21(23,24)25)9-26-20-29-17-3-4-32-18(17)19(30-20)28-15-1-2-16-12(7-15)10-27-31-16/h1-8,10H,9H2,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 458.44 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10195266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).