2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine

C33H28F2N4OS — CID 157226430

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C33H28F2N4OS/c1-17-18-6-8-19(9-7-18)31(17)38-30-15-25(20-10-11-29-27(12-20)40-26-4-2-3-5-28(26)41-29)37-33(39-30)23-16-36-32-22(23)13-21(34)14-24(32)35/h2-5,10-19,31,36H,6-9H2,1H3,(H,37,38,39)/t17-,18?,19?,31+/m0/s1
InChIKeyZSETZZHQUSVZLH-YVKZUHDBSA-N
MW566.68 g/mol
LogP9.06
Rot. Bonds4

About 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine (PubChem CID 157226430) has the molecular formula C33H28F2N4OS and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine
PubChem CID157226430
Molecular FormulaC33H28F2N4OS
Molecular Weight566.68 g/mol
Exact Mass566.20
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C33H28F2N4OS/c1-17-18-6-8-19(9-7-18)31(17)38-30-15-25(20-10-11-29-27(12-20)40-26-4-2-3-5-28(26)41-29)37-33(39-30)23-16-36-32-22(23)13-21(34)14-24(32)35/h2-5,10-19,31,36H,6-9H2,1H3,(H,37,38,39)/t17-,18?,19?,31+/m0/s1
InChIKeyZSETZZHQUSVZLH-YVKZUHDBSA-N
XLogP9.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine (CID 157226430) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-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)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine?
The InChIKey is ZSETZZHQUSVZLH-YVKZUHDBSA-N. The full InChI is InChI=1S/C33H28F2N4OS/c1-17-18-6-8-19(9-7-18)31(17)38-30-15-25(20-10-11-29-27(12-20)40-26-4-2-3-5-28(26)41-29)37-33(39-30)23-16-36-32-22(23)13-21(34)14-24(32)35/h2-5,10-19,31,36H,6-9H2,1H3,(H,37,38,39)/t17-,18?,19?,31+/m0/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine has a molecular weight of 566.68 g/mol, XLogP of 9.06, 4 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)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenoxathiin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 157226430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).