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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Related Compounds

7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 22590064
7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 84819802
9-benzyl-8-(4-methoxyphenyl)-6-phenylpurine
CID 101425056
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
5-[(3-methylphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2136911
N-benzyl-N-methyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4750281
7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
CID 122221143
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
7-methyl-5-(2-methylphenyl)-4-(3-methylphenyl)-6-phenylpyrrolo[2,3-d]pyrimidine
CID 102144913
4-amino-7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3006451

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).