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

C26H28F3N9O2S — CID 139389787

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C26H28F3N9O2S/c1-4-13-37-24(39)19-15-31-25(34-23(19)38(37)22-7-5-6-21(33-22)35-41(2,3)40)32-17-8-10-18(11-9-17)36-14-12-30-20(16-36)26(27,28)29/h4-11,15,20,30H,1,12-14,16H2,2-3H3,(H,31,32,34)
InChIKeyBFUNXXXFJPMNND-UHFFFAOYSA-N
MW587.63 g/mol
LogP3.61
Rot. Bonds7

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389787) has the molecular formula C26H28F3N9O2S and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139389787
Molecular FormulaC26H28F3N9O2S
Molecular Weight587.63 g/mol
Exact Mass587.20
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C26H28F3N9O2S/c1-4-13-37-24(39)19-15-31-25(34-23(19)38(37)22-7-5-6-21(33-22)35-41(2,3)40)32-17-8-10-18(11-9-17)36-14-12-30-20(16-36)26(27,28)29/h4-11,15,20,30H,1,12-14,16H2,2-3H3,(H,31,32,34)
InChIKeyBFUNXXXFJPMNND-UHFFFAOYSA-N
XLogP3.61
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 139389787) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-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]-2-pyridinyl]-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-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BFUNXXXFJPMNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O2S/c1-4-13-37-24(39)19-15-31-25(34-23(19)38(37)22-7-5-6-21(33-22)35-41(2,3)40)32-17-8-10-18(11-9-17)36-14-12-30-20(16-36)26(27,28)29/h4-11,15,20,30H,1,12-14,16H2,2-3H3,(H,31,32,34).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 587.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[4-[3-(trifluoromethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).