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

C27H31ClN8O2S — CID 167229771

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

1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167229771) has the molecular formula C27H31ClN8O2S and a molecular weight of 567.12 g/mol. Its IUPAC name is 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167229771
• Molecular Formula: C27H31ClN8O2S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.20
• IUPAC Name: 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCC(N(C)C)C4)nc2n1-c1nc(N=S(C)(C)=O)ccc1Cl
• InChI: InChI=1S/C27H31ClN8O2S/c1-6-13-35-26(37)21-16-29-27(30-19-9-7-18-15-20(34(2)3)10-8-17(18)14-19)32-24(21)36(35)25-22(28)11-12-23(31-25)33-39(4,5)38/h6-7,9,11-12,14,16,20H,1,8,10,13,15H2,2-5H3,(H,29,30,32)
• InChIKey: HFTUBISEBGQYJV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.12
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167229771) is 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCC(N(C)C)C4)nc2n1-c1nc(N=S(C)(C)=O)ccc1Cl.

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

The InChIKey is HFTUBISEBGQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2S/c1-6-13-35-26(37)21-16-29-27(30-19-9-7-18-15-20(34(2)3)10-8-17(18)14-19)32-24(21)36(35)25-22(28)11-12-23(31-25)33-39(4,5)38/h6-7,9,11-12,14,16,20H,1,8,10,13,15H2,2-5H3,(H,29,30,32).

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

1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 567.12 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167229771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).