5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine

C22H24F2N6O2S — CID 170742645

About 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine

5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 170742645) has the molecular formula C22H24F2N6O2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
• PubChem CID: 170742645
• Molecular Formula: C22H24F2N6O2S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.16
• IUPAC Name: 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
• SMILES: C=N/C(=C(C)\N=C\C)c1cccc2c(SNc3nc(OC)c(CC(F)F)c(OC)n3)c[nH]c12
• InChI: InChI=1S/C22H24F2N6O2S/c1-6-26-12(2)18(25-3)14-9-7-8-13-16(11-27-19(13)14)33-30-22-28-20(31-4)15(10-17(23)24)21(29-22)32-5/h6-9,11,17,27H,3,10H2,1-2,4-5H3,(H,28,29,30)/b18-12-,26-6+
• InChIKey: WKFJDTUQUFJIMG-QNFPBVHOSA-N
• XLogP: 5.38
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?

The IUPAC name of 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine (CID 170742645) is 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine.

What is the SMILES notation for 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?

The canonical SMILES for 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine is C=N/C(=C(C)\N=C\C)c1cccc2c(SNc3nc(OC)c(CC(F)F)c(OC)n3)c[nH]c12.

What is the InChIKey of 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?

The InChIKey is WKFJDTUQUFJIMG-QNFPBVHOSA-N. The full InChI is InChI=1S/C22H24F2N6O2S/c1-6-26-12(2)18(25-3)14-9-7-8-13-16(11-27-19(13)14)33-30-22-28-20(31-4)15(10-17(23)24)21(29-22)32-5/h6-9,11,17,27H,3,10H2,1-2,4-5H3,(H,28,29,30)/b18-12-,26-6+.

What are the key properties of 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?

5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 474.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 170742645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).