2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

C27H22N4 — CID 23966269

IUPAC2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIInChI=1S/C27H22N4/c1-3-10-21(11-4-1)24-18-31(23-13-5-2-6-14-23)27-25(24)26(28-19-29-27)30-16-15-20-9-7-8-12-22(20)17-30/h1-14,18-19H,15-17H2
InChIKeyBZNPEHLJUCHEIO-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.65
Rot. Bonds3

About 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 23966269) has the molecular formula C27H22N4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID23966269
Molecular FormulaC27H22N4
Molecular Weight402.50 g/mol
Exact Mass402.18
IUPAC Name2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIInChI=1S/C27H22N4/c1-3-10-21(11-4-1)24-18-31(23-13-5-2-6-14-23)27-25(24)26(28-19-29-27)30-16-15-20-9-7-8-12-22(20)17-30/h1-14,18-19H,15-17H2
InChIKeyBZNPEHLJUCHEIO-UHFFFAOYSA-N
XLogP5.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (CID 23966269) is 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is c1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCc5ccccc5C4)c23)cc1.
What is the InChIKey of 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BZNPEHLJUCHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4/c1-3-10-21(11-4-1)24-18-31(23-13-5-2-6-14-23)27-25(24)26(28-19-29-27)30-16-15-20-9-7-8-12-22(20)17-30/h1-14,18-19H,15-17H2.
What are the key properties of 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 402.50 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23966269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).