1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H30N8O4S — CID 134184463

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184463) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184463
• Molecular Formula: C26H30N8O4S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCOCC4)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C26H30N8O4S/c1-5-11-33-25(35)19-17-27-26(28-18-9-10-20(21(16-18)37-2)32-12-14-38-15-13-32)30-24(19)34(33)23-8-6-7-22(29-23)31-39(3,4)36/h5-10,16-17H,1,11-15H2,2-4H3,(H,27,28,30)
• InChIKey: CXOJDIFCVWMACW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
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-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184463) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCOCC4)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-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CXOJDIFCVWMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-5-11-33-25(35)19-17-27-26(28-18-9-10-20(21(16-18)37-2)32-12-14-38-15-13-32)30-24(19)34(33)23-8-6-7-22(29-23)31-39(3,4)36/h5-10,16-17H,1,11-15H2,2-4H3,(H,27,28,30).

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(3-methoxy-4-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 550.65 g/mol, XLogP of 3.11, 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-morpholin-4-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).