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

C136H138F10N22 — CID 158543650

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

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine (PubChem CID 158543650) has the molecular formula C136H138F10N22 and a molecular weight of 2270.73 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine
• PubChem CID: 158543650
• Molecular Formula: C136H138F10N22
• Molecular Weight: 2270.73 g/mol
• Exact Mass: 2269.13
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.Cc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.Cc1ccccc1-c1cc(N[C@@H]2C3CCC(CC3)[C@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.Cc1ccccc1-c1cc(N[C@H]2C3CCC(CC3)[C@@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/3C28H28F2N4.2C26H27F2N5/c3*1-15-5-3-4-6-20(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;2*1-14-15-3-5-16(6-4-15)24(14)31-23-11-22(17-7-8-33(2)13-17)30-26(32-23)20-12-29-25-19(20)9-18(27)10-21(25)28/h3*3-6,11-14,16-18,26,31H,7-10H2,1-2H3,(H,32,33,34);2*7-16,24,29H,3-6H2,1-2H3,(H,30,31,32)/t2*16-,17?,18?,26+;;14-,15?,16?,24+;/m10.1./s1
• InChIKey: HOVLKDVVAQMDFH-CQBXTCRPSA-N
• XLogP: 33.64
• TPSA: 277.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.73
LogP ≤ 5	33.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine (CID 158543650) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.Cc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.Cc1ccccc1-c1cc(N[C@@H]2C3CCC(CC3)[C@H]2C)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.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-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine?

The InChIKey is HOVLKDVVAQMDFH-CQBXTCRPSA-N. The full InChI is InChI=1S/3C28H28F2N4.2C26H27F2N5/c3*1-15-5-3-4-6-20(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;2*1-14-15-3-5-16(6-4-15)24(14)31-23-11-22(17-7-8-33(2)13-17)30-26(32-23)20-12-29-25-19(20)9-18(27)10-21(25)28/h3*3-6,11-14,16-18,26,31H,7-10H2,1-2H3,(H,32,33,34);2*7-16,24,29H,3-6H2,1-2H3,(H,30,31,32)/t2*16-,17?,18?,26+;;14-,15?,16?,24+;/m10.1./s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine has a molecular weight of 2270.73 g/mol, XLogP of 33.64, 20 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 158543650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).