1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C22H22F3N7O2S — CID 134184614

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C22H22F3N7O2S/c1-13(2)31-20(33)16-12-26-21(27-15-10-8-14(9-11-15)22(23,24)25)29-19(16)32(31)18-7-5-6-17(28-18)30-35(3,4)34/h5-13H,1-4H3,(H,26,27,29)
InChIKeyFKMCUOLQTTUUJL-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.68
Rot. Bonds5

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184614) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184614
Molecular FormulaC22H22F3N7O2S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C22H22F3N7O2S/c1-13(2)31-20(33)16-12-26-21(27-15-10-8-14(9-11-15)22(23,24)25)29-19(16)32(31)18-7-5-6-17(28-18)30-35(3,4)34/h5-13H,1-4H3,(H,26,27,29)
InChIKeyFKMCUOLQTTUUJL-UHFFFAOYSA-N
XLogP4.68
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 134184614) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FKMCUOLQTTUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-13(2)31-20(33)16-12-26-21(27-15-10-8-14(9-11-15)22(23,24)25)29-19(16)32(31)18-7-5-6-17(28-18)30-35(3,4)34/h5-13H,1-4H3,(H,26,27,29).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 505.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-(trifluoromethyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).