4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline

C13H11ClN4 — CID 122512826

IUPAC4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline
SMILESCn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C13H11ClN4/c1-18-6-10(8-2-4-9(15)5-3-8)11-12(14)16-7-17-13(11)18/h2-7H,15H2,1H3
InChIKeyYZEFCSNOCHDGOF-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.87
Rot. Bonds1

About 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline

4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline (PubChem CID 122512826) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline.

Molecular Properties

Compound Name4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline
PubChem CID122512826
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline
SMILESCn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C13H11ClN4/c1-18-6-10(8-2-4-9(15)5-3-8)11-12(14)16-7-17-13(11)18/h2-7H,15H2,1H3
InChIKeyYZEFCSNOCHDGOF-UHFFFAOYSA-N
XLogP2.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
CID 135198197
4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
CID 135198356
5-(4-amino-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135198115
[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 155108832
bis(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 174701900
2-[5-(4-amino-2-fluorophenyl)-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 162356308
5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 175521077
[4-[4-chloro-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] carbamate
CID 175193679
4-chloro-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 2049547
4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-amine
CID 82375483
4-(4-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-3-amine
CID 82376108
3-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)oxetan-3-ol
CID 169213116

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline?
The IUPAC name of 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline (CID 122512826) is 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline.
What is the SMILES notation for 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline?
The canonical SMILES for 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline is Cn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21.
What is the InChIKey of 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline?
The InChIKey is YZEFCSNOCHDGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-18-6-10(8-2-4-9(15)5-3-8)11-12(14)16-7-17-13(11)18/h2-7H,15H2,1H3.
What are the key properties of 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline?
4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline has a molecular weight of 258.71 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline is sourced from PubChem (CID 122512826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).