2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile

C29H24N6OS — CID 77107256

About 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile

2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile (PubChem CID 77107256) has the molecular formula C29H24N6OS and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
• PubChem CID: 77107256
• Molecular Formula: C29H24N6OS
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile
• SMILES: N#CC(c1ccnc(OCc2ccc(CN3CCc4ccccc4C3)cc2)n1)c1nc2cnccc2s1
• InChI: InChI=1S/C29H24N6OS/c30-15-24(28-33-26-16-31-12-10-27(26)37-28)25-9-13-32-29(34-25)36-19-21-7-5-20(6-8-21)17-35-14-11-22-3-1-2-4-23(22)18-35/h1-10,12-13,16,24H,11,14,17-19H2
• InChIKey: ROUXMRDBLCGKLI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 87.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?

The IUPAC name of 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile (CID 77107256) is 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile.

What is the SMILES notation for 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?

The canonical SMILES for 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile is N#CC(c1ccnc(OCc2ccc(CN3CCc4ccccc4C3)cc2)n1)c1nc2cnccc2s1.

What is the InChIKey of 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?

The InChIKey is ROUXMRDBLCGKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6OS/c30-15-24(28-33-26-16-31-12-10-27(26)37-28)25-9-13-32-29(34-25)36-19-21-7-5-20(6-8-21)17-35-14-11-22-3-1-2-4-23(22)18-35/h1-10,12-13,16,24H,11,14,17-19H2.

What are the key properties of 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile?

2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile has a molecular weight of 504.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]-2-([1,3]thiazolo[4,5-c]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 77107256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).