2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate

C12H10ClN3O2 — CID 139235809

IUPAC2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate
SMILESC#CC(=O)OCC(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H10ClN3O2/c1-3-10(17)18-6-8(2)16-5-4-9-11(13)14-7-15-12(9)16/h1,4-5,7-8H,6H2,2H3
InChIKeyHEEFZUIBAGGMBE-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate

2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate (PubChem CID 139235809) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate.

Molecular Properties

Compound Name2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate
PubChem CID139235809
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate
SMILESC#CC(=O)OCC(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H10ClN3O2/c1-3-10(17)18-6-8(2)16-5-4-9-11(13)14-7-15-12(9)16/h1,4-5,7-8H,6H2,2H3
InChIKeyHEEFZUIBAGGMBE-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethanone
CID 373190
4-chloro-2,7-dimethyl-7H-pyrrolo(2,3-d)pyrimidine
CID 73554641
tert-butyl 2-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 87610013
tert-butyl 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 2-{2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 118053065
4-chloro-7-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118274525
tert-butyl 2-{2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetate
CID 139405179
2-[(4-Chloro-2-methylsulfanyl-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
CID 14116865
2-[(2,4-Dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
CID 14116872
2-[(2,4-Dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
CID 14116873
4-chloro-7-(prop-2-yn-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 25141370
4-Chloro-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo(2,3-d)pyrimidine
CID 46736797

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate?
The IUPAC name of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate (CID 139235809) is 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate.
What is the SMILES notation for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate?
The canonical SMILES for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate is C#CC(=O)OCC(C)n1ccc2c(Cl)ncnc21.
What is the InChIKey of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate?
The InChIKey is HEEFZUIBAGGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-3-10(17)18-6-8(2)16-5-4-9-11(13)14-7-15-12(9)16/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate?
2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate has a molecular weight of 263.68 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propyl prop-2-ynoate is sourced from PubChem (CID 139235809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).