3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol

C15H19BrClN3O3 — CID 167460799

IUPAC3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol
SMILESCC(C)(O)O.O=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H11BrClN3O.C3H8O2/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12;1-3(2,4)5/h4-8H,1-3H2;4-5H,1-2H3
InChIKeyWMNWPTWVDLBBOV-UHFFFAOYSA-N
MW404.69 g/mol
LogP3.09
Rot. Bonds2

About 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol (PubChem CID 167460799) has the molecular formula C15H19BrClN3O3 and a molecular weight of 404.69 g/mol. Its IUPAC name is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol.

Molecular Properties

Compound Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol
PubChem CID167460799
Molecular FormulaC15H19BrClN3O3
Molecular Weight404.69 g/mol
Exact Mass403.03
IUPAC Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol
SMILESCC(C)(O)O.O=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H11BrClN3O.C3H8O2/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12;1-3(2,4)5/h4-8H,1-3H2;4-5H,1-2H3
InChIKeyWMNWPTWVDLBBOV-UHFFFAOYSA-N
XLogP3.09
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 53.09
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-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol?
The IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol (CID 167460799) is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol.
What is the SMILES notation for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol?
The canonical SMILES for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol is CC(C)(O)O.O=CC1CCC(n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol?
The InChIKey is WMNWPTWVDLBBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O.C3H8O2/c13-9-4-17(8-2-1-7(3-8)5-18)12-10(9)11(14)15-6-16-12;1-3(2,4)5/h4-8H,1-3H2;4-5H,1-2H3.
What are the key properties of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol?
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol has a molecular weight of 404.69 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;propane-2,2-diol is sourced from PubChem (CID 167460799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).