7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine

C26H21N3S — CID 102105855

IUPAC7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2ccc(-c3ccccc3)cc2)c2ccn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C26H21N3S/c1-18-8-14-22(15-9-18)29-17-16-23-24(27-26(30-2)28-25(23)29)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-17H,1-2H3
InChIKeyZFCYBINVAMFVAA-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.78
Rot. Bonds4

About 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine

7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 102105855) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine
PubChem CID102105855
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2ccc(-c3ccccc3)cc2)c2ccn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C26H21N3S/c1-18-8-14-22(15-9-18)29-17-16-23-24(27-26(30-2)28-25(23)29)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-17H,1-2H3
InChIKeyZFCYBINVAMFVAA-UHFFFAOYSA-N
XLogP6.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine (CID 102105855) is 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine is CSc1nc(-c2ccc(-c3ccccc3)cc2)c2ccn(-c3ccc(C)cc3)c2n1.
What is the InChIKey of 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZFCYBINVAMFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-18-8-14-22(15-9-18)29-17-16-23-24(27-26(30-2)28-25(23)29)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-17H,1-2H3.
What are the key properties of 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine?
7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 407.54 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 102105855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).