4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol

C10H9N3O — CID 122242422

IUPAC4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
SMILESOCCC#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C10H9N3O/c14-6-2-1-3-9-8-4-5-11-10(8)13-7-12-9/h4-5,7,14H,2,6H2,(H,11,12,13)
InChIKeyNDLBOMOENFPHQD-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.69
Rot. Bonds1

About 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol

4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol (PubChem CID 122242422) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
PubChem CID122242422
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
SMILESOCCC#Cc1ncnc2[nH]ccc12
InChIInChI=1S/C10H9N3O/c14-6-2-1-3-9-8-4-5-11-10(8)13-7-12-9/h4-5,7,14H,2,6H2,(H,11,12,13)
InChIKeyNDLBOMOENFPHQD-UHFFFAOYSA-N
XLogP0.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethynyl]phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 68906170
7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
CID 59609036
4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268056
4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25267714
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268052
4-(fluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 142574981
4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 172694459
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
4-thieno[3,2-c]pyridin-4-ylbut-3-yn-1-ol
CID 122242435
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651

Frequently Asked Questions

What is the IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol?
The IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol (CID 122242422) is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol is OCCC#Cc1ncnc2[nH]ccc12.
What is the InChIKey of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol?
The InChIKey is NDLBOMOENFPHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c14-6-2-1-3-9-8-4-5-11-10(8)13-7-12-9/h4-5,7,14H,2,6H2,(H,11,12,13).
What are the key properties of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol?
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol has a molecular weight of 187.20 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol is sourced from PubChem (CID 122242422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).