4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane

C17H20ClN3O2 — CID 169204042

IUPAC4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane
SMILESCC.COC.O=Cc1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1
InChIInChI=1S/C13H8ClN3O.C2H6O.C2H6/c14-12-10-5-11(17-13(10)16-7-15-12)9-3-1-8(6-18)2-4-9;1-3-2;1-2/h1-7H,(H,15,16,17);1-2H3;1-2H3
InChIKeyHJKSUWDDXPFBMU-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.38
Rot. Bonds2

About 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane

4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane (PubChem CID 169204042) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane.

Molecular Properties

Compound Name4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane
PubChem CID169204042
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane
SMILESCC.COC.O=Cc1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1
InChIInChI=1S/C13H8ClN3O.C2H6O.C2H6/c14-12-10-5-11(17-13(10)16-7-15-12)9-3-1-8(6-18)2-4-9;1-3-2;1-2/h1-7H,(H,15,16,17);1-2H3;1-2H3
InChIKeyHJKSUWDDXPFBMU-UHFFFAOYSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane?
The IUPAC name of 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane (CID 169204042) is 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane.
What is the SMILES notation for 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane?
The canonical SMILES for 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane is CC.COC.O=Cc1ccc(-c2cc3c(Cl)ncnc3[nH]2)cc1.
What is the InChIKey of 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane?
The InChIKey is HJKSUWDDXPFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O.C2H6O.C2H6/c14-12-10-5-11(17-13(10)16-7-15-12)9-3-1-8(6-18)2-4-9;1-3-2;1-2/h1-7H,(H,15,16,17);1-2H3;1-2H3.
What are the key properties of 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane?
4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane has a molecular weight of 333.82 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane is sourced from PubChem (CID 169204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).