(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C31H31F2N5O3 — CID 138747959

About (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747959) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138747959
• Molecular Formula: C31H31F2N5O3
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C31H31F2N5O3/c32-20-13-22-23(16-34-29(22)24(33)14-20)30-35-25(17-5-7-21(8-6-17)38-9-11-41-12-10-38)15-26(37-30)36-28-19-3-1-18(2-4-19)27(28)31(39)40/h5-8,13-16,18-19,27-28,34H,1-4,9-12H2,(H,39,40)(H,35,36,37)/t18?,19?,27-,28-/m1/s1
• InChIKey: FEMKZOVWTVEHRH-JAUDMYMESA-N
• XLogP: 5.71
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747959) is (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

What is the InChIKey of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is FEMKZOVWTVEHRH-JAUDMYMESA-N. The full InChI is InChI=1S/C31H31F2N5O3/c32-20-13-22-23(16-34-29(22)24(33)14-20)30-35-25(17-5-7-21(8-6-17)38-9-11-41-12-10-38)15-26(37-30)36-28-19-3-1-18(2-4-19)27(28)31(39)40/h5-8,13-16,18-19,27-28,34H,1-4,9-12H2,(H,39,40)(H,35,36,37)/t18?,19?,27-,28-/m1/s1.

What are the key properties of (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 559.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).