1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol

C25H26N4O2 — CID 90248371

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
SMILESCn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C25H26N4O2/c1-28-11-9-20-14-26-24(27-25(20)28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-10-18-5-2-3-6-21(18)15-29/h2-9,11,13-14,22,30H,10,12,15-17H2,1H3
InChIKeyNNEHUZIKNKWOGK-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.43
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol (PubChem CID 90248371) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
PubChem CID90248371
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
SMILESCn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C25H26N4O2/c1-28-11-9-20-14-26-24(27-25(20)28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-10-18-5-2-3-6-21(18)15-29/h2-9,11,13-14,22,30H,10,12,15-17H2,1H3
InChIKeyNNEHUZIKNKWOGK-UHFFFAOYSA-N
XLogP3.43
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol (CID 90248371) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol is Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The InChIKey is NNEHUZIKNKWOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-28-11-9-20-14-26-24(27-25(20)28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-10-18-5-2-3-6-21(18)15-29/h2-9,11,13-14,22,30H,10,12,15-17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90248371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).