3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol

C17H26ClN3O3 — CID 142318312

IUPAC3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.O=CC1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O.C3H8O2.C2H6/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-3(2,4)5;1-2/h3-4,6-9H,1-2,5H2;4-5H,1-2H3;1-2H3
InChIKeyVYXYPSVDNIOPAS-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol

3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol (PubChem CID 142318312) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol.

Molecular Properties

Compound Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol
PubChem CID142318312
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.O=CC1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O.C3H8O2.C2H6/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-3(2,4)5;1-2/h3-4,6-9H,1-2,5H2;4-5H,1-2H3;1-2H3
InChIKeyVYXYPSVDNIOPAS-UHFFFAOYSA-N
XLogP3.36
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol?
The IUPAC name of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol (CID 142318312) is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol.
What is the SMILES notation for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol?
The canonical SMILES for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol is CC.CC(C)(O)O.O=CC1CCC(n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol?
The InChIKey is VYXYPSVDNIOPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O.C3H8O2.C2H6/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-3(2,4)5;1-2/h3-4,6-9H,1-2,5H2;4-5H,1-2H3;1-2H3.
What are the key properties of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol?
3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol has a molecular weight of 355.87 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;ethane;propane-2,2-diol is sourced from PubChem (CID 142318312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).