1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

C26H22ClN5 — CID 4065447

IUPAC1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClN5/c1-31(2)21-13-11-20(12-14-21)30-25-24-23(18-7-4-3-5-8-18)16-32(26(24)29-17-28-25)22-10-6-9-19(27)15-22/h3-17H,1-2H3,(H,28,29,30)
InChIKeyUBJLTAPCALGKPX-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.55
Rot. Bonds5

About 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 4065447) has the molecular formula C26H22ClN5 and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID4065447
Molecular FormulaC26H22ClN5
Molecular Weight439.95 g/mol
Exact Mass439.16
IUPAC Name1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClN5/c1-31(2)21-13-11-20(12-14-21)30-25-24-23(18-7-4-3-5-8-18)16-32(26(24)29-17-28-25)22-10-6-9-19(27)15-22/h3-17H,1-2H3,(H,28,29,30)
InChIKeyUBJLTAPCALGKPX-UHFFFAOYSA-N
XLogP6.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 4065447) is 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is UBJLTAPCALGKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5/c1-31(2)21-13-11-20(12-14-21)30-25-24-23(18-7-4-3-5-8-18)16-32(26(24)29-17-28-25)22-10-6-9-19(27)15-22/h3-17H,1-2H3,(H,28,29,30).
What are the key properties of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 439.95 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 4065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).