1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one

C25H27F3N10O2S — CID 139389799

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)(F)F)C4)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C25H27F3N10O2S/c1-4-10-37-23(39)18-12-31-24(34-22(18)38(37)21-14-29-13-20(33-21)35-41(2,3)40)32-16-5-7-17(8-6-16)36-11-9-30-19(15-36)25(26,27)28/h4-8,12-14,19,30H,1,9-11,15H2,2-3H3,(H,31,32,34)
InChIKeyRSYAHVLQUYFUIG-UHFFFAOYSA-N
MW588.62 g/mol
LogP3.00
Rot. Bonds7

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389799) has the molecular formula C25H27F3N10O2S and a molecular weight of 588.62 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139389799
Molecular FormulaC25H27F3N10O2S
Molecular Weight588.62 g/mol
Exact Mass588.20
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)(F)F)C4)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C25H27F3N10O2S/c1-4-10-37-23(39)18-12-31-24(34-22(18)38(37)21-14-29-13-20(33-21)35-41(2,3)40)32-16-5-7-17(8-6-16)36-11-9-30-19(15-36)25(26,27)28/h4-8,12-14,19,30H,1,9-11,15H2,2-3H3,(H,31,32,34)
InChIKeyRSYAHVLQUYFUIG-UHFFFAOYSA-N
XLogP3.00
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-(7,7-Difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482672
US10766902, Example 84
CID 134184546
US10766902, Example 40
CID 134184595
US10766902, Example 50
CID 134184606
US10766902, Example 66
CID 134184613
US10766902, Example 85
CID 134184620
US10766902, Example 97
CID 134184737
US10766902, Example 69
CID 139389787
US10766902, Example 45
CID 139389823
Wee1-IN-7
CID 170284878
2-amino-6-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199448
2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199825

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 139389799) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)(F)F)C4)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is RSYAHVLQUYFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N10O2S/c1-4-10-37-23(39)18-12-31-24(34-22(18)38(37)21-14-29-13-20(33-21)35-41(2,3)40)32-16-5-7-17(8-6-16)36-11-9-30-19(15-36)25(26,27)28/h4-8,12-14,19,30H,1,9-11,15H2,2-3H3,(H,31,32,34).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 588.62 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).