1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

C26H26N8O — CID 155191128

About 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 155191128) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
• PubChem CID: 155191128
• Molecular Formula: C26H26N8O
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C2(C#N)CC2)c1
• InChI: InChI=1S/C26H26N8O/c1-16(2)33-24(35)21-14-30-25(31-19-4-3-18-13-28-9-5-17(18)11-19)32-23(21)34(33)20-6-10-29-22(12-20)26(15-27)7-8-26/h3-4,6,10-12,14,16,28H,5,7-9,13H2,1-2H3,(H,30,31,32)
• InChIKey: OGRKRGZSMQIVGI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 155191128) is 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C2(C#N)CC2)c1.

What is the InChIKey of 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The InChIKey is OGRKRGZSMQIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-16(2)33-24(35)21-14-30-25(31-19-4-3-18-13-28-9-5-17(18)11-19)32-23(21)34(33)20-6-10-29-22(12-20)26(15-27)7-8-26/h3-4,6,10-12,14,16,28H,5,7-9,13H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 466.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155191128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).