2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H14F4N6O2S — CID 71224901

IUPAC2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2[nH]nc(Nc3ccnc(Nc4cccc5sccc45)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13FN6S.C2HF3O2/c20-11-4-5-15-13(10-11)18(26-25-15)23-17-6-8-21-19(24-17)22-14-2-1-3-16-12(14)7-9-27-16;3-2(4,5)1(6)7/h1-10H,(H3,21,22,23,24,25,26);(H,6,7)
InChIKeyVPHJQYGUMVAESR-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.83
Rot. Bonds4

About 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 71224901) has the molecular formula C21H14F4N6O2S and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID71224901
Molecular FormulaC21H14F4N6O2S
Molecular Weight490.44 g/mol
Exact Mass490.08
IUPAC Name2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2[nH]nc(Nc3ccnc(Nc4cccc5sccc45)n3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H13FN6S.C2HF3O2/c20-11-4-5-15-13(10-11)18(26-25-15)23-17-6-8-21-19(24-17)22-14-2-1-3-16-12(14)7-9-27-16;3-2(4,5)1(6)7/h1-10H,(H3,21,22,23,24,25,26);(H,6,7)
InChIKeyVPHJQYGUMVAESR-UHFFFAOYSA-N
XLogP5.83
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 71224901) is 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Fc1ccc2[nH]nc(Nc3ccnc(Nc4cccc5sccc45)n3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VPHJQYGUMVAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6S.C2HF3O2/c20-11-4-5-15-13(10-11)18(26-25-15)23-17-6-8-21-19(24-17)22-14-2-1-3-16-12(14)7-9-27-16;3-2(4,5)1(6)7/h1-10H,(H3,21,22,23,24,25,26);(H,6,7).
What are the key properties of 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 490.44 g/mol, XLogP of 5.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzothiophen-4-yl)-4-N-(5-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71224901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).