6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H31N7O2 — CID 137471984

About 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137471984) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137471984
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C27H31N7O2/c1-6-12-33-24(35)19-15-29-25(30-18-10-11-20-17(13-18)14-28-16-26(20,2)3)32-23(19)34(33)22-9-7-8-21(31-22)27(4,5)36/h6-11,13,15,28,36H,1,12,14,16H2,2-5H3,(H,29,30,32)
• InChIKey: WOBLPQMIMKNCIR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 137471984) is 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1.

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

The InChIKey is WOBLPQMIMKNCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-12-33-24(35)19-15-29-25(30-18-10-11-20-17(13-18)14-28-16-26(20,2)3)32-23(19)34(33)22-9-7-8-21(31-22)27(4,5)36/h6-11,13,15,28,36H,1,12,14,16H2,2-5H3,(H,29,30,32).

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

6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 485.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137471984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).