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

C23H24N8O — CID 138537465

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

1-[2-(aminomethyl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537465) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-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-[2-(aminomethyl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537465
• Molecular Formula: C23H24N8O
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21
• IUPAC Name: 1-[2-(aminomethyl)-4-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-c1ccnc(CN)c1
• InChI: InChI=1S/C23H24N8O/c1-2-9-30-22(32)20-14-27-23(28-17-4-3-16-13-25-7-5-15(16)10-17)29-21(20)31(30)19-6-8-26-18(11-19)12-24/h2-4,6,8,10-11,14,25H,1,5,7,9,12-13,24H2,(H,27,28,29)
• InChIKey: VAMCPHKHUCFVBD-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	2.01
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-[2-(aminomethyl)-4-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-[2-(aminomethyl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537465) is 1-[2-(aminomethyl)-4-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-[2-(aminomethyl)-4-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-[2-(aminomethyl)-4-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-c1ccnc(CN)c1.

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

The InChIKey is VAMCPHKHUCFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-2-9-30-22(32)20-14-27-23(28-17-4-3-16-13-25-7-5-15(16)10-17)29-21(20)31(30)19-6-8-26-18(11-19)12-24/h2-4,6,8,10-11,14,25H,1,5,7,9,12-13,24H2,(H,27,28,29).

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

1-[2-(aminomethyl)-4-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 428.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)-4-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 138537465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).