6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C27H30FN7O — CID 155709256

About 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155709256) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155709256
• Molecular Formula: C27H30FN7O
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.25
• IUPAC Name: 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C2(CF)CC2)n1
• InChI: InChI=1S/C27H30FN7O/c1-4-34-24(36)19-14-30-25(31-18-8-9-20-17(12-18)13-29-16-26(20,2)3)33-23(19)35(34)22-7-5-6-21(32-22)27(15-28)10-11-27/h5-9,12,14,29H,4,10-11,13,15-16H2,1-3H3,(H,30,31,33)
• InChIKey: NBQDLXNEKROWKH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 155709256) is 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C2(CF)CC2)n1.

What is the InChIKey of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NBQDLXNEKROWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-4-34-24(36)19-14-30-25(31-18-8-9-20-17(12-18)13-29-16-26(20,2)3)33-23(19)35(34)22-7-5-6-21(32-22)27(15-28)10-11-27/h5-9,12,14,29H,4,10-11,13,15-16H2,1-3H3,(H,30,31,33).

What are the key properties of 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 487.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155709256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).