7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C24H16ClFN4 — CID 4119439

IUPAC7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H16ClFN4/c25-17-8-4-11-20(12-17)30-14-21(16-6-2-1-3-7-16)22-23(27-15-28-24(22)30)29-19-10-5-9-18(26)13-19/h1-15H,(H,27,28,29)
InChIKeyMIMWZCNDZSOGFY-UHFFFAOYSA-N
MW414.87 g/mol
LogP6.62
Rot. Bonds4

About 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4119439) has the molecular formula C24H16ClFN4 and a molecular weight of 414.87 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4119439
Molecular FormulaC24H16ClFN4
Molecular Weight414.87 g/mol
Exact Mass414.10
IUPAC Name7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H16ClFN4/c25-17-8-4-11-20(12-17)30-14-21(16-6-2-1-3-7-16)22-23(27-15-28-24(22)30)29-19-10-5-9-18(26)13-19/h1-15H,(H,27,28,29)
InChIKeyMIMWZCNDZSOGFY-UHFFFAOYSA-N
XLogP6.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4119439) is 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Fc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)c1.
What is the InChIKey of 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MIMWZCNDZSOGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4/c25-17-8-4-11-20(12-17)30-14-21(16-6-2-1-3-7-16)22-23(27-15-28-24(22)30)29-19-10-5-9-18(26)13-19/h1-15H,(H,27,28,29).
What are the key properties of 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 414.87 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4119439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).