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

C26H30N8O3S — CID 134184486

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

2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184486) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184486
• Molecular Formula: C26H30N8O3S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CS(C)(=O)=Nc1cccc(-n2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3c(=O)n2CC2CC2)n1
• InChI: InChI=1S/C26H30N8O3S/c1-38(2,36)31-22-4-3-5-23(29-22)34-24-21(25(35)33(34)17-18-6-7-18)16-27-26(30-24)28-19-8-10-20(11-9-19)32-12-14-37-15-13-32/h3-5,8-11,16,18H,6-7,12-15,17H2,1-2H3,(H,27,28,30)
• InChIKey: ZYIRKYJVGLOYDO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one (CID 134184486) is 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one is CS(C)(=O)=Nc1cccc(-n2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3c(=O)n2CC2CC2)n1.

What is the InChIKey of 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ZYIRKYJVGLOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-38(2,36)31-22-4-3-5-23(29-22)34-24-21(25(35)33(34)17-18-6-7-18)16-27-26(30-24)28-19-8-10-20(11-9-19)32-12-14-37-15-13-32/h3-5,8-11,16,18H,6-7,12-15,17H2,1-2H3,(H,27,28,30).

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

2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 534.65 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-morpholin-4-ylanilino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).