6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C21H21F2N7O2S — CID 134184534

IUPAC6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(F)cc3F)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C21H21F2N7O2S/c1-12(2)29-20(31)14-11-24-21(25-16-9-8-13(22)10-15(16)23)27-19(14)30(29)18-7-5-6-17(26-18)28-33(3,4)32/h5-12H,1-4H3,(H,24,25,27)
InChIKeyCXTUMZDNMJCPBT-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.94
Rot. Bonds5

About 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184534) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184534
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(F)cc3F)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C21H21F2N7O2S/c1-12(2)29-20(31)14-11-24-21(25-16-9-8-13(22)10-15(16)23)27-19(14)30(29)18-7-5-6-17(26-18)28-33(3,4)32/h5-12H,1-4H3,(H,24,25,27)
InChIKeyCXTUMZDNMJCPBT-UHFFFAOYSA-N
XLogP3.94
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184534) is 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(F)cc3F)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is CXTUMZDNMJCPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-12(2)29-20(31)14-11-24-21(25-16-9-8-13(22)10-15(16)23)27-19(14)30(29)18-7-5-6-17(26-18)28-33(3,4)32/h5-12H,1-4H3,(H,24,25,27).
What are the key properties of 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).