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

C28H32F3N9O3S — CID 139389798

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)C(C(F)(F)F)C4)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C28H32F3N9O3S/c1-6-12-39-26(41)19-16-32-27(35-25(19)40(39)24-9-7-8-23(34-24)36-44(4,5)42)33-18-10-11-20(21(15-18)43-3)38-14-13-37(2)22(17-38)28(29,30)31/h6-11,15-16,22H,1,12-14,17H2,2-5H3,(H,32,33,35)
InChIKeyMDYJMCMEPLRAOT-UHFFFAOYSA-N
MW631.69 g/mol
LogP3.96
Rot. Bonds8

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389798) has the molecular formula C28H32F3N9O3S and a molecular weight of 631.69 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139389798
Molecular FormulaC28H32F3N9O3S
Molecular Weight631.69 g/mol
Exact Mass631.23
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)C(C(F)(F)F)C4)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C28H32F3N9O3S/c1-6-12-39-26(41)19-16-32-27(35-25(19)40(39)24-9-7-8-23(34-24)36-44(4,5)42)33-18-10-11-20(21(15-18)43-3)38-14-13-37(2)22(17-38)28(29,30)31/h6-11,15-16,22H,1,12-14,17H2,2-5H3,(H,32,33,35)
InChIKeyMDYJMCMEPLRAOT-UHFFFAOYSA-N
XLogP3.96
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139389798) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)C(C(F)(F)F)C4)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is MDYJMCMEPLRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O3S/c1-6-12-39-26(41)19-16-32-27(35-25(19)40(39)24-9-7-8-23(34-24)36-44(4,5)42)33-18-10-11-20(21(15-18)43-3)38-14-13-37(2)22(17-38)28(29,30)31/h6-11,15-16,22H,1,12-14,17H2,2-5H3,(H,32,33,35).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 631.69 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).