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

C33H27BrN4 — CID 3626361

IUPAC7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESBrc1ccc(-n2cc(-c3ccccc3)c3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C33H27BrN4/c34-27-16-18-28(19-17-27)38-22-30(26-14-8-3-9-15-26)31-32(36-23-37-33(31)38)35-21-20-29(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,22-23,29H,20-21H2,(H,35,36,37)
InChIKeyQMPAKVPOHXUTEX-UHFFFAOYSA-N
MW559.51 g/mol
LogP8.48
Rot. Bonds8

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

7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 3626361) has the molecular formula C33H27BrN4 and a molecular weight of 559.51 g/mol. Its IUPAC name is 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID3626361
Molecular FormulaC33H27BrN4
Molecular Weight559.51 g/mol
Exact Mass558.14
IUPAC Name7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESBrc1ccc(-n2cc(-c3ccccc3)c3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C33H27BrN4/c34-27-16-18-28(19-17-27)38-22-30(26-14-8-3-9-15-26)31-32(36-23-37-33(31)38)35-21-20-29(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,22-23,29H,20-21H2,(H,35,36,37)
InChIKeyQMPAKVPOHXUTEX-UHFFFAOYSA-N
XLogP8.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 3626361) is 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Brc1ccc(-n2cc(-c3ccccc3)c3c(NCCC(c4ccccc4)c4ccccc4)ncnc32)cc1.
What is the InChIKey of 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QMPAKVPOHXUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN4/c34-27-16-18-28(19-17-27)38-22-30(26-14-8-3-9-15-26)31-32(36-23-37-33(31)38)35-21-20-29(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-19,22-23,29H,20-21H2,(H,35,36,37).
What are the key properties of 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 559.51 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3626361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).