2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde

C13H16N4O — CID 89339404

IUPAC2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde
SMILESNc1ncnc2c1ccn2[C@H]1CC[C@H](CC=O)C1
InChIInChI=1S/C13H16N4O/c14-12-11-3-5-17(13(11)16-8-15-12)10-2-1-9(7-10)4-6-18/h3,5-6,8-10H,1-2,4,7H2,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyBVQZBZPJUGNNDS-ZJUUUORDSA-N
MW244.30 g/mol
LogP1.94
Rot. Bonds3

About 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde

2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde (PubChem CID 89339404) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde
PubChem CID89339404
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde
SMILESNc1ncnc2c1ccn2[C@H]1CC[C@H](CC=O)C1
InChIInChI=1S/C13H16N4O/c14-12-11-3-5-17(13(11)16-8-15-12)10-2-1-9(7-10)4-6-18/h3,5-6,8-10H,1-2,4,7H2,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyBVQZBZPJUGNNDS-ZJUUUORDSA-N
XLogP1.94
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde (CID 89339404) is 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde is Nc1ncnc2c1ccn2[C@H]1CC[C@H](CC=O)C1.
What is the InChIKey of 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde?
The InChIKey is BVQZBZPJUGNNDS-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16N4O/c14-12-11-3-5-17(13(11)16-8-15-12)10-2-1-9(7-10)4-6-18/h3,5-6,8-10H,1-2,4,7H2,(H2,14,15,16)/t9-,10+/m1/s1.
What are the key properties of 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde?
2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde has a molecular weight of 244.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]acetaldehyde is sourced from PubChem (CID 89339404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).