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

C26H27F2N7O — CID 157180772

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

1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 157180772) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 157180772
• Molecular Formula: C26H27F2N7O
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(F)F)nc2n1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C26H27F2N7O/c1-5-11-34-23(36)18-14-30-24(31-17-9-10-19-16(12-17)13-29-15-26(19,27)28)33-22(18)35(34)21-8-6-7-20(32-21)25(2,3)4/h5-10,12,14,29H,1,11,13,15H2,2-4H3,(H,30,31,33)
• InChIKey: RPVBJPKBYHPKPP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 157180772) is 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

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

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

The InChIKey is RPVBJPKBYHPKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-5-11-34-23(36)18-14-30-24(31-17-9-10-19-16(12-17)13-29-15-26(19,27)28)33-22(18)35(34)21-8-6-7-20(32-21)25(2,3)4/h5-10,12,14,29H,1,11,13,15H2,2-4H3,(H,30,31,33).

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

1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 491.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 157180772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).