7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C26H21BrN4O — CID 4227982

IUPAC7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1
InChIInChI=1S/C26H21BrN4O/c1-32-23-10-6-5-9-19(23)15-28-25-24-22(18-7-3-2-4-8-18)16-31(26(24)30-17-29-25)21-13-11-20(27)12-14-21/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeySVHZEPLGIKJTIU-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.47
Rot. Bonds6

About 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4227982) has the molecular formula C26H21BrN4O and a molecular weight of 485.39 g/mol. Its IUPAC name is 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4227982
Molecular FormulaC26H21BrN4O
Molecular Weight485.39 g/mol
Exact Mass484.09
IUPAC Name7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1
InChIInChI=1S/C26H21BrN4O/c1-32-23-10-6-5-9-19(23)15-28-25-24-22(18-7-3-2-4-8-18)16-31(26(24)30-17-29-25)21-13-11-20(27)12-14-21/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeySVHZEPLGIKJTIU-UHFFFAOYSA-N
XLogP6.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4227982) is 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1.
What is the InChIKey of 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SVHZEPLGIKJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O/c1-32-23-10-6-5-9-19(23)15-28-25-24-22(18-7-3-2-4-8-18)16-31(26(24)30-17-29-25)21-13-11-20(27)12-14-21/h2-14,16-17H,15H2,1H3,(H,28,29,30).
What are the key properties of 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.39 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4227982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).