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

C16H9F3N8S2 — CID 59130305

IUPAC4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1nnc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)s1
InChIInChI=1S/C16H9F3N8S2/c17-16(18,19)13-26-27-15(29-13)24-14-22-10-3-4-28-11(10)12(23-14)21-8-1-2-9-7(5-8)6-20-25-9/h1-6H,(H,20,25)(H2,21,22,23,24,27)
InChIKeyQGCYMEQUNBTFOP-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.93
Rot. Bonds4

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

4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130305) has the molecular formula C16H9F3N8S2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130305
Molecular FormulaC16H9F3N8S2
Molecular Weight434.43 g/mol
Exact Mass434.03
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1nnc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)s1
InChIInChI=1S/C16H9F3N8S2/c17-16(18,19)13-26-27-15(29-13)24-14-22-10-3-4-28-11(10)12(23-14)21-8-1-2-9-7(5-8)6-20-25-9/h1-6H,(H,20,25)(H2,21,22,23,24,27)
InChIKeyQGCYMEQUNBTFOP-UHFFFAOYSA-N
XLogP4.93
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130305) is 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine is FC(F)(F)c1nnc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)s1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QGCYMEQUNBTFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N8S2/c17-16(18,19)13-26-27-15(29-13)24-14-22-10-3-4-28-11(10)12(23-14)21-8-1-2-9-7(5-8)6-20-25-9/h1-6H,(H,20,25)(H2,21,22,23,24,27).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 434.43 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).