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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Related Compounds

4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
CID 90071787
ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 23282758
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
CID 143645374
N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
CID 169204110
4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118537783
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide
CID 143645477
N-methyl-4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 11380496
6-(4-ethylphenyl)-4-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 143082694
5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 144863054
6-chloro-5-methoxypyrimidine-4-carbaldehyde
CID 126603921
4-chloro-6-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 86084758

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).