6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

C26H21FN4OS — CID 57440207

IUPAC6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cc4ccccc4o3)sc12
InChIInChI=1S/C26H21FN4OS/c1-14-7-8-18(27)24-23(14)17(15(2)31-24)9-10-28-26-25-19(29-13-30-26)12-22(33-25)21-11-16-5-3-4-6-20(16)32-21/h3-8,11-13,31H,9-10H2,1-2H3,(H,28,29,30)
InChIKeyNGELRCKRAWBBKJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP7.00
Rot. Bonds5

About 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 57440207) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID57440207
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cc4ccccc4o3)sc12
InChIInChI=1S/C26H21FN4OS/c1-14-7-8-18(27)24-23(14)17(15(2)31-24)9-10-28-26-25-19(29-13-30-26)12-22(33-25)21-11-16-5-3-4-6-20(16)32-21/h3-8,11-13,31H,9-10H2,1-2H3,(H,28,29,30)
InChIKeyNGELRCKRAWBBKJ-UHFFFAOYSA-N
XLogP7.00
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 57440207) is 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is Cc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cc4ccccc4o3)sc12.
What is the InChIKey of 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is NGELRCKRAWBBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c1-14-7-8-18(27)24-23(14)17(15(2)31-24)9-10-28-26-25-19(29-13-30-26)12-22(33-25)21-11-16-5-3-4-6-20(16)32-21/h3-8,11-13,31H,9-10H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 456.55 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 57440207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).