1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one

C27H32F3N9O2S — CID 134184606

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184606) has the molecular formula C27H32F3N9O2S and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184606
• Molecular Formula: C27H32F3N9O2S
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C27H32F3N9O2S/c1-18(2)38-25(40)21-16-31-26(34-24(21)39(38)23-7-5-6-22(33-23)35-42(3,4)41)32-19-8-10-20(11-9-19)37-14-12-36(13-15-37)17-27(28,29)30/h5-11,16,18H,12-15,17H2,1-4H3,(H,31,32,34)
• InChIKey: LQZSCHSXZOFZIO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.35
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 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 134184606) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

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

The InChIKey is LQZSCHSXZOFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O2S/c1-18(2)38-25(40)21-16-31-26(34-24(21)39(38)23-7-5-6-22(33-23)35-42(3,4)41)32-19-8-10-20(11-9-19)37-14-12-36(13-15-37)17-27(28,29)30/h5-11,16,18H,12-15,17H2,1-4H3,(H,31,32,34).

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 603.68 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-propan-2-yl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).