1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

C27H28N8O — CID 155191113

About 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 155191113) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
• PubChem CID: 155191113
• Molecular Formula: C27H28N8O
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
• SMILES: CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
• InChI: InChI=1S/C27H28N8O/c1-4-34-24(36)19-15-29-25(31-18-8-9-20-17(14-18)10-13-30-26(20,2)3)33-23(19)35(34)22-7-5-6-21(32-22)27(16-28)11-12-27/h5-9,14-15,30H,4,10-13H2,1-3H3,(H,29,31,33)
• InChIKey: AXYMRTHZFJYJIV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 155191113) is 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1.

What is the InChIKey of 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

The InChIKey is AXYMRTHZFJYJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-4-34-24(36)19-15-29-25(31-18-8-9-20-17(14-18)10-13-30-26(20,2)3)33-23(19)35(34)22-7-5-6-21(32-22)27(16-28)11-12-27/h5-9,14-15,30H,4,10-13H2,1-3H3,(H,29,31,33).

What are the key properties of 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?

1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 480.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155191113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).