1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C27H34N8O4S — CID 134184712

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184712) has the molecular formula C27H34N8O4S and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184712
• Molecular Formula: C27H34N8O4S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: COC[C@@H]1CN(c2ccc(Nc3ncc4c(=O)n(C(C)C)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CCO1
• InChI: InChI=1S/C27H34N8O4S/c1-18(2)34-26(36)22-15-28-27(31-25(22)35(34)24-8-6-7-23(30-24)32-40(4,5)37)29-19-9-11-20(12-10-19)33-13-14-39-21(16-33)17-38-3/h6-12,15,18,21H,13-14,16-17H2,1-5H3,(H,28,29,31)/t21-/m0/s1
• InChIKey: DUWXAQQQGRMBHN-NRFANRHFSA-N
• XLogP: 3.51
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	3.51
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184712) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is COC[C@@H]1CN(c2ccc(Nc3ncc4c(=O)n(C(C)C)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CCO1.

What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DUWXAQQQGRMBHN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N8O4S/c1-18(2)34-26(36)22-15-28-27(31-25(22)35(34)24-8-6-7-23(30-24)32-40(4,5)37)29-19-9-11-20(12-10-19)33-13-14-39-21(16-33)17-38-3/h6-12,15,18,21H,13-14,16-17H2,1-5H3,(H,28,29,31)/t21-/m0/s1.

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 566.69 g/mol, XLogP of 3.51, 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-[4-[(2S)-2-(methoxymethyl)morpholin-4-yl]anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).