5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine

C21H18F4N6O2S — CID 170742676

IUPAC5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-c4ncccn4)c(C(F)F)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C21H18F4N6O2S/c1-32-19-12(8-14(22)23)20(33-2)30-21(29-19)31-34-13-9-28-16-10(13)4-5-11(17(24)25)15(16)18-26-6-3-7-27-18/h3-7,9,14,17,28H,8H2,1-2H3,(H,29,30,31)
InChIKeyWYCVOYBZFMKCJS-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.30
Rot. Bonds9

About 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine

5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 170742676) has the molecular formula C21H18F4N6O2S and a molecular weight of 494.47 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID170742676
Molecular FormulaC21H18F4N6O2S
Molecular Weight494.47 g/mol
Exact Mass494.11
IUPAC Name5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-c4ncccn4)c(C(F)F)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C21H18F4N6O2S/c1-32-19-12(8-14(22)23)20(33-2)30-21(29-19)31-34-13-9-28-16-10(13)4-5-11(17(24)25)15(16)18-26-6-3-7-27-18/h3-7,9,14,17,28H,8H2,1-2H3,(H,29,30,31)
InChIKeyWYCVOYBZFMKCJS-UHFFFAOYSA-N
XLogP5.30
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine (CID 170742676) is 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine is COc1nc(NSc2c[nH]c3c(-c4ncccn4)c(C(F)F)ccc23)nc(OC)c1CC(F)F.
What is the InChIKey of 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is WYCVOYBZFMKCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2S/c1-32-19-12(8-14(22)23)20(33-2)30-21(29-19)31-34-13-9-28-16-10(13)4-5-11(17(24)25)15(16)18-26-6-3-7-27-18/h3-7,9,14,17,28H,8H2,1-2H3,(H,29,30,31).
What are the key properties of 5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine?
5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 494.47 g/mol, XLogP of 5.30, 9 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-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 170742676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).