4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C25H17ClFN3S — CID 5144138

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1cccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)c1
InChIInChI=1S/C25H17ClFN3S/c26-22-12-5-4-9-18(22)15-31-25-23-21(17-7-2-1-3-8-17)14-30(24(23)28-16-29-25)20-11-6-10-19(27)13-20/h1-14,16H,15H2
InChIKeyOJJUNIAVRWAFRU-UHFFFAOYSA-N
MW445.95 g/mol
LogP7.17
Rot. Bonds5

About 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 5144138) has the molecular formula C25H17ClFN3S and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID5144138
Molecular FormulaC25H17ClFN3S
Molecular Weight445.95 g/mol
Exact Mass445.08
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1cccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)c1
InChIInChI=1S/C25H17ClFN3S/c26-22-12-5-4-9-18(22)15-31-25-23-21(17-7-2-1-3-8-17)14-30(24(23)28-16-29-25)20-11-6-10-19(27)13-20/h1-14,16H,15H2
InChIKeyOJJUNIAVRWAFRU-UHFFFAOYSA-N
XLogP7.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 5144138) is 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is Fc1cccc(-n2cc(-c3ccccc3)c3c(SCc4ccccc4Cl)ncnc32)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OJJUNIAVRWAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3S/c26-22-12-5-4-9-18(22)15-31-25-23-21(17-7-2-1-3-8-17)14-30(24(23)28-16-29-25)20-11-6-10-19(27)13-20/h1-14,16H,15H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 445.95 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 5144138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).