7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H22N4O — CID 59536508

IUPAC7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(-c3ccccc3)c3c(N)ncnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22N4O/c1-31-21-14-12-20(13-15-21)24-22(19-10-6-3-7-11-19)23-25(27)28-17-29-26(23)30(24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H2,27,28,29)
InChIKeyYCFFWSLKYZTHIE-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.40
Rot. Bonds5

About 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 59536508) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID59536508
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(-c3ccccc3)c3c(N)ncnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22N4O/c1-31-21-14-12-20(13-15-21)24-22(19-10-6-3-7-11-19)23-25(27)28-17-29-26(23)30(24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H2,27,28,29)
InChIKeyYCFFWSLKYZTHIE-UHFFFAOYSA-N
XLogP5.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 59536508) is 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2c(-c3ccccc3)c3c(N)ncnc3n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YCFFWSLKYZTHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-31-21-14-12-20(13-15-21)24-22(19-10-6-3-7-11-19)23-25(27)28-17-29-26(23)30(24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H2,27,28,29).
What are the key properties of 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 406.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59536508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).