1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C26H25F2N7O2 — CID 138537296

About 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537296) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537296
• Molecular Formula: C26H25F2N7O2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1
• InChI: InChI=1S/C26H25F2N7O2/c1-2-10-34-23(36)19-13-30-24(31-18-7-6-17-12-29-9-8-16(17)11-18)33-22(19)35(34)21-5-3-4-20(32-21)25(37)14-26(27,28)15-25/h2-7,11,13,29,37H,1,8-10,12,14-15H2,(H,30,31,33)
• InChIKey: JOQRTBREBFUXED-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.17
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 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537296) is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(O)CC(F)(F)C2)n1.

What is the InChIKey of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JOQRTBREBFUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c1-2-10-34-23(36)19-13-30-24(31-18-7-6-17-12-29-9-8-16(17)11-18)33-22(19)35(34)21-5-3-4-20(32-21)25(37)14-26(27,28)15-25/h2-7,11,13,29,37H,1,8-10,12,14-15H2,(H,30,31,33).

What are the key properties of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 505.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).