2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine

C27H27BrF2N6O3S2 — CID 122625311

About 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine

2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 122625311) has the molecular formula C27H27BrF2N6O3S2 and a molecular weight of 665.59 g/mol. Its IUPAC name is 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
• PubChem CID: 122625311
• Molecular Formula: C27H27BrF2N6O3S2
• Molecular Weight: 665.59 g/mol
• Exact Mass: 664.07
• IUPAC Name: 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(Br)c3F)cc2F)nc1N1CCCCC1
• InChI: InChI=1S/C27H27BrF2N6O3S2/c1-16-13-22(35-34-16)31-25-24(39-2)26(36-11-4-3-5-12-36)33-27(32-25)40-21-10-9-18(14-20(21)29)41(37,38)15-17-7-6-8-19(28)23(17)30/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,31,32,33,34,35)
• InChIKey: LIMMDVIAMHEEFG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The IUPAC name of 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine (CID 122625311) is 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The canonical SMILES for 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(Br)c3F)cc2F)nc1N1CCCCC1.

What is the InChIKey of 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

The InChIKey is LIMMDVIAMHEEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF2N6O3S2/c1-16-13-22(35-34-16)31-25-24(39-2)26(36-11-4-3-5-12-36)33-27(32-25)40-21-10-9-18(14-20(21)29)41(37,38)15-17-7-6-8-19(28)23(17)30/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,31,32,33,34,35).

What are the key properties of 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine?

2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 665.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 122625311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).