[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone

C31H31F2N5O2 — CID 142287817

IUPAC[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1)N1CCOCC1
InChIInChI=1S/C31H31F2N5O2/c32-22-14-23-24(17-34-29(23)25(33)15-22)30-36-27(16-28(37-30)35-26-13-18-1-3-19(26)4-2-18)20-5-7-21(8-6-20)31(39)38-9-11-40-12-10-38/h5-8,14-19,26,34H,1-4,9-13H2,(H,35,36,37)
InChIKeyZBKIJBHDSIQGEP-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.03
Rot. Bonds5

About [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone

[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 142287817) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID142287817
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1)N1CCOCC1
InChIInChI=1S/C31H31F2N5O2/c32-22-14-23-24(17-34-29(23)25(33)15-22)30-36-27(16-28(37-30)35-26-13-18-1-3-19(26)4-2-18)20-5-7-21(8-6-20)31(39)38-9-11-40-12-10-38/h5-8,14-19,26,34H,1-4,9-13H2,(H,35,36,37)
InChIKeyZBKIJBHDSIQGEP-UHFFFAOYSA-N
XLogP6.03
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272629
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747959
4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]benzonitrile
CID 142287756
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272487
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263799
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
CID 134272647
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone;[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 158253146
(2S,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272722
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272547
3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one
CID 157301613
(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272847
6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile
CID 142295860

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone (CID 142287817) is [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1)N1CCOCC1.
What is the InChIKey of [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZBKIJBHDSIQGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c32-22-14-23-24(17-34-29(23)25(33)15-22)30-36-27(16-28(37-30)35-26-13-18-1-3-19(26)4-2-18)20-5-7-21(8-6-20)31(39)38-9-11-40-12-10-38/h5-8,14-19,26,34H,1-4,9-13H2,(H,35,36,37).
What are the key properties of [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
[4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 543.62 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 142287817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).