2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine

C24H14F2N4OS — CID 142287907

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESNc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C24H14F2N4OS/c25-13-8-14-15(11-28-23(14)16(26)9-13)24-29-17(10-22(27)30-24)12-5-6-21-19(7-12)31-18-3-1-2-4-20(18)32-21/h1-11,28H,(H2,27,29,30)
InChIKeyMDIFFAOBXQDAHB-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.41
Rot. Bonds2

About 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (PubChem CID 142287907) has the molecular formula C24H14F2N4OS and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
PubChem CID142287907
Molecular FormulaC24H14F2N4OS
Molecular Weight444.47 g/mol
Exact Mass444.09
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESNc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C24H14F2N4OS/c25-13-8-14-15(11-28-23(14)16(26)9-13)24-29-17(10-22(27)30-24)12-5-6-21-19(7-12)31-18-3-1-2-4-20(18)32-21/h1-11,28H,(H2,27,29,30)
InChIKeyMDIFFAOBXQDAHB-UHFFFAOYSA-N
XLogP6.41
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)quinazolin-4-amine
CID 3232949
6-(2-fluoro-6-(methylsulfonyl)phenoxy)-N-(pyridin-2-yl)quinazolin-4-amine
CID 45483612
N-[[3-(4-methylsulfanylphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 154632639
4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751832
US9670214, Table 16.56
CID 42635640
4-(1H-indol-3-yl)-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 11258144
N-(3,5-difluorophenyl)-4-(1H-indol-5-yloxy)pyrimidin-2-amine
CID 16070421
N-(3,4-difluorophenyl)-4-(1H-indol-5-yloxy)pyrimidin-2-amine
CID 16070423
5-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 17979296
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(2-fluoro-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25159459
N-(3-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59765094

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (CID 142287907) is 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine is Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The InChIKey is MDIFFAOBXQDAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N4OS/c25-13-8-14-15(11-28-23(14)16(26)9-13)24-29-17(10-22(27)30-24)12-5-6-21-19(7-12)31-18-3-1-2-4-20(18)32-21/h1-11,28H,(H2,27,29,30).
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine has a molecular weight of 444.47 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 142287907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).