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

C29H26N4O — CID 23766367

IUPAC2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C29H26N4O/c1-2-34-25-14-12-24(13-15-25)33-19-26(22-9-4-3-5-10-22)27-28(30-20-31-29(27)33)32-17-16-21-8-6-7-11-23(21)18-32/h3-15,19-20H,2,16-18H2,1H3
InChIKeyGFPCFZZUMAVBJX-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.05
Rot. Bonds5

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

2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23766367) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID23766367
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C29H26N4O/c1-2-34-25-14-12-24(13-15-25)33-19-26(22-9-4-3-5-10-22)27-28(30-20-31-29(27)33)32-17-16-21-8-6-7-11-23(21)18-32/h3-15,19-20H,2,16-18H2,1H3
InChIKeyGFPCFZZUMAVBJX-UHFFFAOYSA-N
XLogP6.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 23766367) is 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCc5ccccc5C4)ncnc32)cc1.
What is the InChIKey of 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GFPCFZZUMAVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-2-34-25-14-12-24(13-15-25)33-19-26(22-9-4-3-5-10-22)27-28(30-20-31-29(27)33)32-17-16-21-8-6-7-11-23(21)18-32/h3-15,19-20H,2,16-18H2,1H3.
What are the key properties of 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 446.55 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23766367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).