4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine

C24H25ClF2N6S — CID 170742595

About 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine

4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine (PubChem CID 170742595) has the molecular formula C24H25ClF2N6S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine
• PubChem CID: 170742595
• Molecular Formula: C24H25ClF2N6S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine
• SMILES: CCC(C)c1nc(NSc2c[nH]c3c(-c4cnc(C)cn4)c(Cl)ccc23)nc(C)c1CC(F)F
• InChI: InChI=1S/C24H25ClF2N6S/c1-5-12(2)22-16(8-20(26)27)14(4)31-24(32-22)33-34-19-11-30-23-15(19)6-7-17(25)21(23)18-10-28-13(3)9-29-18/h6-7,9-12,20,30H,5,8H2,1-4H3,(H,31,32,33)
• InChIKey: RMEGCXHDYOVOHJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine?

The IUPAC name of 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine (CID 170742595) is 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine.

What is the SMILES notation for 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine?

The canonical SMILES for 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine is CCC(C)c1nc(NSc2c[nH]c3c(-c4cnc(C)cn4)c(Cl)ccc23)nc(C)c1CC(F)F.

What is the InChIKey of 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine?

The InChIKey is RMEGCXHDYOVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6S/c1-5-12(2)22-16(8-20(26)27)14(4)31-24(32-22)33-34-19-11-30-23-15(19)6-7-17(25)21(23)18-10-28-13(3)9-29-18/h6-7,9-12,20,30H,5,8H2,1-4H3,(H,31,32,33).

What are the key properties of 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine?

4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine has a molecular weight of 503.02 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-N-[[6-chloro-7-(5-methylpyrazin-2-yl)-1H-indol-3-yl]sulfanyl]-5-(2,2-difluoroethyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 170742595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).