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

C27H26F2N4O — CID 142287834

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1
InChIInChI=1S/C27H26F2N4O/c1-34-19-8-6-17(7-9-19)24-13-25(31-23-10-15-2-4-16(23)5-3-15)33-27(32-24)21-14-30-26-20(21)11-18(28)12-22(26)29/h6-9,11-16,23,30H,2-5,10H2,1H3,(H,31,32,33)
InChIKeyHWUXHSORAFKKBY-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.57
Rot. Bonds5

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

N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 142287834) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID142287834
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1
InChIInChI=1S/C27H26F2N4O/c1-34-19-8-6-17(7-9-19)24-13-25(31-23-10-15-2-4-16(23)5-3-15)33-27(32-24)21-14-30-26-20(21)11-18(28)12-22(26)29/h6-9,11-16,23,30H,2-5,10H2,1H3,(H,31,32,33)
InChIKeyHWUXHSORAFKKBY-UHFFFAOYSA-N
XLogP6.57
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.57
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-(4-methoxyphenyl)pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
7-[(4-methoxyphenyl)-methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 23332045

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-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine (CID 142287834) is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is HWUXHSORAFKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-34-19-8-6-17(7-9-19)24-13-25(31-23-10-15-2-4-16(23)5-3-15)33-27(32-24)21-14-30-26-20(21)11-18(28)12-22(26)29/h6-9,11-16,23,30H,2-5,10H2,1H3,(H,31,32,33).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 460.53 g/mol, XLogP of 6.57, 5 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-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 142287834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).