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

C26H23F3N4OS — CID 134272460

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

2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine (PubChem CID 134272460) has the molecular formula C26H23F3N4OS and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine
• PubChem CID: 134272460
• Molecular Formula: C26H23F3N4OS
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine
• SMILES: COc1ccc(-c2cc(N[C@@H]3SC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1F
• InChI: InChI=1S/C26H23F3N4OS/c1-34-22-7-4-14(8-19(22)28)21-11-23(33-26-13-2-5-16(35-26)6-3-13)32-25(31-21)18-12-30-24-17(18)9-15(27)10-20(24)29/h4,7-13,16,26,30H,2-3,5-6H2,1H3,(H,31,32,33)/t13?,16?,26-/m1/s1
• InChIKey: WZIVWKCZKXYDJG-XVEFIJMVSA-N
• XLogP: 6.76
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine (CID 134272460) is 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine is COc1ccc(-c2cc(N[C@@H]3SC4CCC3CC4)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1F.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine?

The InChIKey is WZIVWKCZKXYDJG-XVEFIJMVSA-N. The full InChI is InChI=1S/C26H23F3N4OS/c1-34-22-7-4-14(8-19(22)28)21-11-23(33-26-13-2-5-16(35-26)6-3-13)32-25(31-21)18-12-30-24-17(18)9-15(27)10-20(24)29/h4,7-13,16,26,30H,2-3,5-6H2,1H3,(H,31,32,33)/t13?,16?,26-/m1/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine has a molecular weight of 496.56 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 134272460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).