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

C27H30F3N9O3S — CID 139389808

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[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-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389808) has the molecular formula C27H30F3N9O3S and a molecular weight of 617.66 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139389808
• Molecular Formula: C27H30F3N9O3S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.21
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)(F)F)C4)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C27H30F3N9O3S/c1-5-12-38-25(40)18-15-32-26(35-24(18)39(38)23-8-6-7-22(34-23)36-43(3,4)41)33-17-9-10-19(20(14-17)42-2)37-13-11-31-21(16-37)27(28,29)30/h5-10,14-15,21,31H,1,11-13,16H2,2-4H3,(H,32,33,35)
• InChIKey: PTLRTTDVPMPNNJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[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-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139389808) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[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-[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-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(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-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is PTLRTTDVPMPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O3S/c1-5-12-38-25(40)18-15-32-26(35-24(18)39(38)23-8-6-7-22(34-23)36-43(3,4)41)33-17-9-10-19(20(14-17)42-2)37-13-11-31-21(16-37)27(28,29)30/h5-10,14-15,21,31H,1,11-13,16H2,2-4H3,(H,32,33,35).

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[3-methoxy-4-[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-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 617.66 g/mol, XLogP of 3.62, 8 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]-2-pyridinyl]-6-[3-methoxy-4-[3-(trifluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).