4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde

C18H17BrN4O — CID 163239288

IUPAC4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1CCC(c2ccc(C=O)cc2)C1
InChIInChI=1S/C18H17BrN4O/c19-15-8-23(18-16(15)17(20)21-10-22-18)14-6-5-13(7-14)12-3-1-11(9-24)2-4-12/h1-4,8-10,13-14H,5-7H2,(H2,20,21,22)
InChIKeyJVCPXTZOWHEIOU-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.10
Rot. Bonds3

About 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde

4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde (PubChem CID 163239288) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde
PubChem CID163239288
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1CCC(c2ccc(C=O)cc2)C1
InChIInChI=1S/C18H17BrN4O/c19-15-8-23(18-16(15)17(20)21-10-22-18)14-6-5-13(7-14)12-3-1-11(9-24)2-4-12/h1-4,8-10,13-14H,5-7H2,(H2,20,21,22)
InChIKeyJVCPXTZOWHEIOU-UHFFFAOYSA-N
XLogP4.10
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
5-bromo-7-[(1S,3R)-3-[2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1H-indol-6-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 163239346
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460800
5-bromo-7-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 118024637
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
7-[3-(3,5-dichlorophenyl)cyclopentyl]-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167461289
2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 67384385
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
4-(3-hydroxycyclopentyl)benzaldehyde
CID 115018169
7-[3-(3-methylphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167461204
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde?
The IUPAC name of 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde (CID 163239288) is 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde?
The canonical SMILES for 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde is Nc1ncnc2c1c(Br)cn2C1CCC(c2ccc(C=O)cc2)C1.
What is the InChIKey of 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde?
The InChIKey is JVCPXTZOWHEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c19-15-8-23(18-16(15)17(20)21-10-22-18)14-6-5-13(7-14)12-3-1-11(9-24)2-4-12/h1-4,8-10,13-14H,5-7H2,(H2,20,21,22).
What are the key properties of 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde?
4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde has a molecular weight of 385.27 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]benzaldehyde is sourced from PubChem (CID 163239288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).