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

C25H17F2N3S — CID 4183488

IUPAC7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H17F2N3S/c26-19-8-6-17(7-9-19)15-31-25-23-22(18-4-2-1-3-5-18)14-30(24(23)28-16-29-25)21-12-10-20(27)11-13-21/h1-14,16H,15H2
InChIKeyYMIHCNKXXBDBNI-UHFFFAOYSA-N
MW429.50 g/mol
LogP6.66
Rot. Bonds5

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

7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4183488) has the molecular formula C25H17F2N3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4183488
Molecular FormulaC25H17F2N3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H17F2N3S/c26-19-8-6-17(7-9-19)15-31-25-23-22(18-4-2-1-3-5-18)14-30(24(23)28-16-29-25)21-12-10-20(27)11-13-21/h1-14,16H,15H2
InChIKeyYMIHCNKXXBDBNI-UHFFFAOYSA-N
XLogP6.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4207734
7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4982905
4-chloro-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 2049547
4-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5144138
7-(4-fluorophenyl)-N,5-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3391969
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4080784
7-(4-fluorophenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3375228
7-(2-methoxyphenyl)-4-methylsulfanyl-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5073108
7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
CID 27319071
N',N'-diethyl-N-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 4750323
2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone
CID 4217909

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4183488) is 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine is Fc1ccc(CSc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is YMIHCNKXXBDBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3S/c26-19-8-6-17(7-9-19)15-31-25-23-22(18-4-2-1-3-5-18)14-30(24(23)28-16-29-25)21-12-10-20(27)11-13-21/h1-14,16H,15H2.
What are the key properties of 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 429.50 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4183488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).