N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine

C24H22F2N4O — CID 142287797

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccco4)n3)c2c1
InChIInChI=1S/C24H22F2N4O/c25-15-9-16-17(12-27-23(16)18(26)10-15)24-29-20(21-2-1-7-31-21)11-22(30-24)28-19-8-13-3-5-14(19)6-4-13/h1-2,7,9-14,19,27H,3-6,8H2,(H,28,29,30)
InChIKeyZKNUBEGFTXECRQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.15
Rot. Bonds4

About N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine (PubChem CID 142287797) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
PubChem CID142287797
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccco4)n3)c2c1
InChIInChI=1S/C24H22F2N4O/c25-15-9-16-17(12-27-23(16)18(26)10-15)24-29-20(21-2-1-7-31-21)11-22(30-24)28-19-8-13-3-5-14(19)6-4-13/h1-2,7,9-14,19,27H,3-6,8H2,(H,28,29,30)
InChIKeyZKNUBEGFTXECRQ-UHFFFAOYSA-N
XLogP6.15
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 21976428
Roscovitine derivative 1
CID 73353575
7-(2-fluorobenzyl)-4-(2-furyl)-7H-pyrrolo[2,3-d]pyrimidine-2-amine
CID 9904688
5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
6-(2-Furyl)-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 11952665
1-[(2-Aminophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015508
4-(2-Furyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidine
CID 52943875
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 6
CID 135136901
US10987354, Example 3
CID 135136904
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
CID 663984
(2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)-L-tryptophan
CID 664982

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine (CID 142287797) is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine is Fc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccco4)n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
The InChIKey is ZKNUBEGFTXECRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c25-15-9-16-17(12-27-23(16)18(26)10-15)24-29-20(21-2-1-7-31-21)11-22(30-24)28-19-8-13-3-5-14(19)6-4-13/h1-2,7,9-14,19,27H,3-6,8H2,(H,28,29,30).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine has a molecular weight of 420.46 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(furan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 142287797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).