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

C26H21ClN4 — CID 22590064

IUPAC7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4/c1-17-12-18(2)14-21(13-17)30-25-24-23(19-6-4-3-5-7-19)15-31(26(24)29-16-28-25)22-10-8-20(27)9-11-22/h3-16H,1-2H3,(H,28,29,30)
InChIKeyXGWDNMLRKJNDSJ-UHFFFAOYSA-N
MW424.94 g/mol
LogP7.10
Rot. Bonds4

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

7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 22590064) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID22590064
Molecular FormulaC26H21ClN4
Molecular Weight424.94 g/mol
Exact Mass424.15
IUPAC Name7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4/c1-17-12-18(2)14-21(13-17)30-25-24-23(19-6-4-3-5-7-19)15-31(26(24)29-16-28-25)22-10-8-20(27)9-11-22/h3-16H,1-2H3,(H,28,29,30)
InChIKeyXGWDNMLRKJNDSJ-UHFFFAOYSA-N
XLogP7.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 22590064) is 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(C)cc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)c1.
What is the InChIKey of 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XGWDNMLRKJNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c1-17-12-18(2)14-21(13-17)30-25-24-23(19-6-4-3-5-7-19)15-31(26(24)29-16-28-25)22-10-8-20(27)9-11-22/h3-16H,1-2H3,(H,28,29,30).
What are the key properties of 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 424.94 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22590064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).