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

C28H28F2N4 — CID 158543654

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine
SMILESCc1ccccc1-c1cc(N[C@@H]2C3CCC(CC3)[C@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H28F2N4/c1-15-5-3-4-6-20(15)24-13-25(33-26-16(2)17-7-9-18(26)10-8-17)34-28(32-24)22-14-31-27-21(22)11-19(29)12-23(27)30/h3-6,11-14,16-18,26,31H,7-10H2,1-2H3,(H,32,33,34)/t16-,17?,18?,26+/m1/s1
InChIKeyBKJIJBPRMNWJFO-LAMQPDNSSA-N
MW458.56 g/mol
LogP7.12
Rot. Bonds4

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

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine (PubChem CID 158543654) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine
PubChem CID158543654
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine
SMILESCc1ccccc1-c1cc(N[C@@H]2C3CCC(CC3)[C@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C28H28F2N4/c1-15-5-3-4-6-20(15)24-13-25(33-26-16(2)17-7-9-18(26)10-8-17)34-28(32-24)22-14-31-27-21(22)11-19(29)12-23(27)30/h3-6,11-14,16-18,26,31H,7-10H2,1-2H3,(H,32,33,34)/t16-,17?,18?,26+/m1/s1
InChIKeyBKJIJBPRMNWJFO-LAMQPDNSSA-N
XLogP7.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine (CID 158543654) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine is Cc1ccccc1-c1cc(N[C@@H]2C3CCC(CC3)[C@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine?
The InChIKey is BKJIJBPRMNWJFO-LAMQPDNSSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-15-5-3-4-6-20(15)24-13-25(33-26-16(2)17-7-9-18(26)10-8-17)34-28(32-24)22-14-31-27-21(22)11-19(29)12-23(27)30/h3-6,11-14,16-18,26,31H,7-10H2,1-2H3,(H,32,33,34)/t16-,17?,18?,26+/m1/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine has a molecular weight of 458.56 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(2-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 158543654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).