7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine

C27H23N3 — CID 122221155

IUPAC7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1cc(C)cc(-c2cn(Cc3ccccc3)c3ncnc(-c4ccccc4)c23)c1
InChIInChI=1S/C27H23N3/c1-19-13-20(2)15-23(14-19)24-17-30(16-21-9-5-3-6-10-21)27-25(24)26(28-18-29-27)22-11-7-4-8-12-22/h3-15,17-18H,16H2,1-2H3
InChIKeyQFOIVWFYJHEEHO-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.43
Rot. Bonds4

About 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine

7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 122221155) has the molecular formula C27H23N3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID122221155
Molecular FormulaC27H23N3
Molecular Weight389.50 g/mol
Exact Mass389.19
IUPAC Name7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1cc(C)cc(-c2cn(Cc3ccccc3)c3ncnc(-c4ccccc4)c23)c1
InChIInChI=1S/C27H23N3/c1-19-13-20(2)15-23(14-19)24-17-30(16-21-9-5-3-6-10-21)27-25(24)26(28-18-29-27)22-11-7-4-8-12-22/h3-15,17-18H,16H2,1-2H3
InChIKeyQFOIVWFYJHEEHO-UHFFFAOYSA-N
XLogP6.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine (CID 122221155) is 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine is Cc1cc(C)cc(-c2cn(Cc3ccccc3)c3ncnc(-c4ccccc4)c23)c1.
What is the InChIKey of 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is QFOIVWFYJHEEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3/c1-19-13-20(2)15-23(14-19)24-17-30(16-21-9-5-3-6-10-21)27-25(24)26(28-18-29-27)22-11-7-4-8-12-22/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine?
7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 389.50 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 122221155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).