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

C27H25F3N4O — CID 142287938

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1F
InChIInChI=1S/C27H25F3N4O/c1-35-24-7-6-16(9-20(24)29)23-12-25(32-22-8-14-2-4-15(22)5-3-14)34-27(33-23)19-13-31-26-18(19)10-17(28)11-21(26)30/h6-7,9-15,22,31H,2-5,8H2,1H3,(H,32,33,34)
InChIKeyKHVFVQKPAOSXBO-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.71
Rot. Bonds5

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

N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 142287938) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine
PubChem CID142287938
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1F
InChIInChI=1S/C27H25F3N4O/c1-35-24-7-6-16(9-20(24)29)23-12-25(32-22-8-14-2-4-15(22)5-3-14)34-27(33-23)19-13-31-26-18(19)10-17(28)11-21(26)30/h6-7,9-15,22,31H,2-5,8H2,1H3,(H,32,33,34)
InChIKeyKHVFVQKPAOSXBO-UHFFFAOYSA-N
XLogP6.71
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.71
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-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine (CID 142287938) is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-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-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1F.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is KHVFVQKPAOSXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-35-24-7-6-16(9-20(24)29)23-12-25(32-22-8-14-2-4-15(22)5-3-14)34-27(33-23)19-13-31-26-18(19)10-17(28)11-21(26)30/h6-7,9-15,22,31H,2-5,8H2,1H3,(H,32,33,34).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 478.52 g/mol, XLogP of 6.71, 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-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 142287938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).