6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H40N8O3S — CID 167229727

About 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167229727) has the molecular formula C32H40N8O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167229727
• Molecular Formula: C32H40N8O3S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.29
• IUPAC Name: 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc4c(c(C5CCOCC5)c3)CC(N(C)C)CC4)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C32H40N8O3S/c1-6-14-39-31(41)27-20-33-32(36-30(27)40(39)29-9-7-8-28(35-29)37-44(4,5)42)34-23-17-22-10-11-24(38(2)3)19-26(22)25(18-23)21-12-15-43-16-13-21/h6-9,17-18,20-21,24H,1,10-16,19H2,2-5H3,(H,33,34,36)
• InChIKey: DDSUUBKBKUPYDN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167229727) is 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc4c(c(C5CCOCC5)c3)CC(N(C)C)CC4)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DDSUUBKBKUPYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3S/c1-6-14-39-31(41)27-20-33-32(36-30(27)40(39)29-9-7-8-28(35-29)37-44(4,5)42)34-23-17-22-10-11-24(38(2)3)19-26(22)25(18-23)21-12-15-43-16-13-21/h6-9,17-18,20-21,24H,1,10-16,19H2,2-5H3,(H,33,34,36).

What are the key properties of 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 616.79 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(dimethylamino)-4-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167229727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).