N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine

C27H22FN5S — CID 68901475

IUPACN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cccc4cccnc34)sc12
InChIInChI=1S/C27H22FN5S/c1-15-8-9-20(28)25-23(15)18(16(2)33-25)10-12-30-27-26-21(31-14-32-27)13-22(34-26)19-7-3-5-17-6-4-11-29-24(17)19/h3-9,11,13-14,33H,10,12H2,1-2H3,(H,30,31,32)
InChIKeyJSLHAHGAELRTLU-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.80
Rot. Bonds5

About N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 68901475) has the molecular formula C27H22FN5S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine
PubChem CID68901475
Molecular FormulaC27H22FN5S
Molecular Weight467.57 g/mol
Exact Mass467.16
IUPAC NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cccc4cccnc34)sc12
InChIInChI=1S/C27H22FN5S/c1-15-8-9-20(28)25-23(15)18(16(2)33-25)10-12-30-27-26-21(31-14-32-27)13-22(34-26)19-7-3-5-17-6-4-11-29-24(17)19/h3-9,11,13-14,33H,10,12H2,1-2H3,(H,30,31,32)
InChIKeyJSLHAHGAELRTLU-UHFFFAOYSA-N
XLogP6.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine (CID 68901475) is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine is Cc1[nH]c2c(F)ccc(C)c2c1CCNc1ncnc2cc(-c3cccc4cccnc34)sc12.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JSLHAHGAELRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5S/c1-15-8-9-20(28)25-23(15)18(16(2)33-25)10-12-30-27-26-21(31-14-32-27)13-22(34-26)19-7-3-5-17-6-4-11-29-24(17)19/h3-9,11,13-14,33H,10,12H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine?
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 467.57 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-quinolin-8-ylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 68901475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).