1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C22H20ClN7O — CID 138536062

About 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536062) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536062
• Molecular Formula: C22H20ClN7O
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: O=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2cccc(Cl)n2)n1C1CC1
• InChI: InChI=1S/C22H20ClN7O/c23-18-2-1-3-19(27-18)30-20-17(21(31)29(30)16-6-7-16)12-25-22(28-20)26-15-5-4-13-8-9-24-11-14(13)10-15/h1-5,10,12,16,24H,6-9,11H2,(H,25,26,28)
• InChIKey: DFAGRNSCBGMWPF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.90
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536062) is 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is O=c1c2cnc(Nc3ccc4c(c3)CNCC4)nc2n(-c2cccc(Cl)n2)n1C1CC1.

What is the InChIKey of 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DFAGRNSCBGMWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c23-18-2-1-3-19(27-18)30-20-17(21(31)29(30)16-6-7-16)12-25-22(28-20)26-15-5-4-13-8-9-24-11-14(13)10-15/h1-5,10,12,16,24H,6-9,11H2,(H,25,26,28).

What are the key properties of 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 433.90 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).