1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride

C25H29Cl2N7O — CID 138522866

About 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride

1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride (PubChem CID 138522866) has the molecular formula C25H29Cl2N7O and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride
• PubChem CID: 138522866
• Molecular Formula: C25H29Cl2N7O
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2CC2)n1.Cl.Cl
• InChI: InChI=1S/C25H27N7O.2ClH/c1-15(2)31-24(33)20-14-27-25(28-19-9-8-18-13-26-11-10-17(18)12-19)30-23(20)32(31)22-5-3-4-21(29-22)16-6-7-16;;/h3-5,8-9,12,14-16,26H,6-7,10-11,13H2,1-2H3,(H,27,28,30);2*1H
• InChIKey: WFZZDBWAQPFDPG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride (CID 138522866) is 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride.

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

The canonical SMILES for 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2CC2)n1.Cl.Cl.

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

The InChIKey is WFZZDBWAQPFDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.2ClH/c1-15(2)31-24(33)20-14-27-25(28-19-9-8-18-13-26-11-10-17(18)12-19)30-23(20)32(31)22-5-3-4-21(29-22)16-6-7-16;;/h3-5,8-9,12,14-16,26H,6-7,10-11,13H2,1-2H3,(H,27,28,30);2*1H.

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

1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride has a molecular weight of 514.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride is sourced from PubChem (CID 138522866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).