6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C25H29N9O2S — CID 167201960

About 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167201960) has the molecular formula C25H29N9O2S and a molecular weight of 519.64 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167201960
• Molecular Formula: C25H29N9O2S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.22
• IUPAC Name: 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4)nc2n1-c1cncc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C25H29N9O2S/c1-6-8-33-24(35)20-12-27-25(28-18-10-16(2)19-7-9-32(3)15-17(19)11-18)30-23(20)34(33)22-14-26-13-21(29-22)31-37(4,5)36/h6,10-14H,1,7-9,15H2,2-5H3,(H,27,28,30)
• InChIKey: AWSINXFHMJVLIU-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.96
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-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167201960) is 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4)nc2n1-c1cncc(N=S(C)(C)=O)n1.

What is the InChIKey of 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is AWSINXFHMJVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2S/c1-6-8-33-24(35)20-12-27-25(28-18-10-16(2)19-7-9-32(3)15-17(19)11-18)30-23(20)34(33)22-14-26-13-21(29-22)31-37(4,5)36/h6,10-14H,1,7-9,15H2,2-5H3,(H,27,28,30).

What are the key properties of 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 519.64 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167201960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).