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

C15H15ClN4S — CID 135198197

IUPAC4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
SMILESCSCCn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C15H15ClN4S/c1-21-7-6-20-8-12(10-2-4-11(17)5-3-10)13-14(16)18-9-19-15(13)20/h2-5,8-9H,6-7,17H2,1H3
InChIKeyBWZMCVKVBQOGQL-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.70
Rot. Bonds4

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

4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline (PubChem CID 135198197) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline.

Molecular Properties

Compound Name4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
PubChem CID135198197
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
SMILESCSCCn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21
InChIInChI=1S/C15H15ClN4S/c1-21-7-6-20-8-12(10-2-4-11(17)5-3-10)13-14(16)18-9-19-15(13)20/h2-5,8-9H,6-7,17H2,1H3
InChIKeyBWZMCVKVBQOGQL-UHFFFAOYSA-N
XLogP3.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)aniline
CID 122512826
[4-[4-chloro-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] carbamate
CID 175193679
2-[5-(4-amino-2-fluorophenyl)-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 162356308
4-[4-chloro-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline
CID 135198356
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate
CID 175182663
5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 175521077
N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198296
ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 89166694
2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
CID 87609031
6-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]quinolin-3-ol
CID 172562690
7-[3-(methylamino)propyl]-5-(1-methyl-2,3-dihydroindol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167097742

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The IUPAC name of 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline (CID 135198197) is 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline.
What is the SMILES notation for 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The canonical SMILES for 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline is CSCCn1cc(-c2ccc(N)cc2)c2c(Cl)ncnc21.
What is the InChIKey of 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
The InChIKey is BWZMCVKVBQOGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-21-7-6-20-8-12(10-2-4-11(17)5-3-10)13-14(16)18-9-19-15(13)20/h2-5,8-9H,6-7,17H2,1H3.
What are the key properties of 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline?
4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline has a molecular weight of 318.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]aniline is sourced from PubChem (CID 135198197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).