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

C28H28F2N4O — CID 142287813

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H28F2N4O/c1-15-16-7-9-17(10-8-16)26(15)33-25-13-23(19-5-3-4-6-24(19)35-2)32-28(34-25)21-14-31-27-20(21)11-18(29)12-22(27)30/h3-6,11-17,26,31H,7-10H2,1-2H3,(H,32,33,34)
InChIKeySHLHJAZUDFUWPH-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.82
Rot. Bonds5

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

2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (PubChem CID 142287813) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
PubChem CID142287813
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
SMILESCOc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H28F2N4O/c1-15-16-7-9-17(10-8-16)26(15)33-25-13-23(19-5-3-4-6-24(19)35-2)32-28(34-25)21-14-31-27-20(21)11-18(29)12-22(27)30/h3-6,11-17,26,31H,7-10H2,1-2H3,(H,32,33,34)
InChIKeySHLHJAZUDFUWPH-UHFFFAOYSA-N
XLogP6.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
Lut-014
CID 138319775
N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3233232
N-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methoxyphenyl)quinazolin-4-amine
CID 3234262
7-(5-ethoxy-1H-indol-4-yl)-6-methylquinazoline-2,4-diamine
CID 56676461
N-[(1R)-1-phenylethyl]-6-(2-propan-2-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647772
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
6-(2-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162667638
N',N'-diethyl-N-(8-methoxy-4-methyl-5H-pyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 197233

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (CID 142287813) is 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is COc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The InChIKey is SHLHJAZUDFUWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-15-16-7-9-17(10-8-16)26(15)33-25-13-23(19-5-3-4-6-24(19)35-2)32-28(34-25)21-14-31-27-20(21)11-18(29)12-22(27)30/h3-6,11-17,26,31H,7-10H2,1-2H3,(H,32,33,34).
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine has a molecular weight of 474.56 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is sourced from PubChem (CID 142287813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).